1,1,1-Trichloro-2,2,2-trifluoroethane
| Common Name: |
1,1,1-Trichloro-2,2,2-trifluoroethane |
| IUPAC Name: |
1,1,1-trichloro-2,2,2-trifluoroethane |
| Molecular Formula: |
C2Cl3F3 |
| SMILES: |
C(C(Cl)(Cl)Cl)(F)(F)F |
| Inchi: |
1S/C2Cl3F3/c3-1(4,5)2(6,7)8 |
| Inchi Key: |
BOSAWIQFTJIYIS-UHFFFAOYSA-N |
| Cas No: |
354-58-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
187.38 |
| Mass (g/mol) |
185.902 |
| Molar Refractivity |
26.35 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
0.00 |
| Hetero Atoms |
8 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
14.2 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.919 |
| iLOGP |
1.77 |
| XLOGP3 |
3.19 |
| WLOGP |
4.18 |
| MLOGP |
2.78 |
| ESOL Log S |
-2.95 |
| ESOL Solubility (mg/ml) |
0.212 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.86 |
| Ali Solubility (mg/ml) |
0.26 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.67 |
| Silicos-IT Solubility (mg/ml) |
0.41 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.102 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.123 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
