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Chlorotrifluoromethane

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Chlorotrifluoromethane
IUPAC Name: chloro(trifluoro)methane
Molecular Formula: CClF3
SMILES: C(F)(F)(F)Cl
Inchi: 1S/CClF3/c2-1(3,4)5
Inchi Key: AFYPFACVUDMOHA-UHFFFAOYSA-N
Cas No: 75-72-9 

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6392
Zinc: ZINC59682964
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.46
Mass (g/mol) 103.964
Molar Refractivity 11.91
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 4
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -181
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.745
iLOGP 1.28
XLOGP3 2.03
WLOGP 3.01
MLOGP 1.60
ESOL Log S -1.77
ESOL Solubility (mg/ml) 1.79
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 2.3
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.31
Silicos-IT Solubility (mg/ml) 5.1
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.321
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.264
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