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Trifluoromethane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trifluoromethane
IUPAC Name: fluoroform
Molecular Formula: CHF3
SMILES: C(F)(F)F
Inchi: 1S/CHF3/c2-1(3)4/h1H
Inchi Key: XPDWGBQVDMORPB-UHFFFAOYSA-N
Cas No: 75-46-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 6373
Zinc: ZINC58632420
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 70.01
Mass (g/mol) 70.003
Molar Refractivity 7.07
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 3
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -155.1
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.178
iLOGP 0.96
XLOGP3 1.52
WLOGP 2.44
MLOGP 1.11
ESOL Log S -1.23
ESOL Solubility (mg/ml) 4.11
ESOL Solubility (mol/l) 0.059
ESOL Class: esol_class Very soluble
Ali Log S -1.13
Ali Solubility (mg/ml) 5.21
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -0.62
Silicos-IT Solubility (mg/ml) 16.8
Silicos-IT Solubility (mol/l) 0.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.321
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