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1,1-Difluoroethane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 1,1-Difluoroethane
IUPAC Name: 1,1-difluoroethane
Molecular Formula: C2H4F2
SMILES: CC(F)F
Inchi: 1S/C2H4F2/c1-2(3)4/h2H,1H3
Inchi Key: NPNPZTNLOVBDOC-UHFFFAOYSA-N
Cas No: 75-37-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 6368
Zinc: ZINC43860508
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 66.05
Mass (g/mol) 66.028
Molar Refractivity 11.83
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -117
Boiling Point (°C@760.00mm Hg) -24.7
Vapor Pressure (mmHg@25.00 °C) 4550
Vapor Density (Air =1) 2.3
Fraction Csp3 1.00
LogP 1.271
iLOGP 1.24
XLOGP3 1.45
WLOGP 2.11
MLOGP 1.36
ESOL Log S -1.16
ESOL Solubility (mg/ml) 4.54
ESOL Solubility (mol/l) 0.069
ESOL Class: esol_class Very soluble
Ali Log S -1.06
Ali Solubility (mg/ml) 5.81
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 12.6
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.392
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.599
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