2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine

C11H9F3N2 — CID 154378465

IUPAC2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
SMILESFC(F)(F)CC1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)5-9-7-15-6-8-3-1-2-4-10(8)16-9/h1-4,6-7,9H,5H2
InChIKeyOHOSCUQCEFMDLO-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.45
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine

2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine (PubChem CID 154378465) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
PubChem CID154378465
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
SMILESFC(F)(F)CC1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)5-9-7-15-6-8-3-1-2-4-10(8)16-9/h1-4,6-7,9H,5H2
InChIKeyOHOSCUQCEFMDLO-UHFFFAOYSA-N
XLogP1.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine (CID 154378465) is 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine is FC(F)(F)CC1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The InChIKey is OHOSCUQCEFMDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2/c12-11(13,14)5-9-7-15-6-8-3-1-2-4-10(8)16-9/h1-4,6-7,9H,5H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine has a molecular weight of 226.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine is sourced from PubChem (CID 154378465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).