7-fluoro-2-(trifluoromethyl)-4H-azepine

C7H5F4N — CID 123675138

IUPAC7-fluoro-2-(trifluoromethyl)-4H-azepine
SMILESFC1=NC(C(F)(F)F)=CCC=C1
InChIInChI=1S/C7H5F4N/c8-6-4-2-1-3-5(12-6)7(9,10)11/h2-4H,1H2
InChIKeyJVOYOMRCKQFEJA-UHFFFAOYSA-N
MW179.12 g/mol
LogP2.76
Rot. Bonds

About 7-fluoro-2-(trifluoromethyl)-4H-azepine

7-fluoro-2-(trifluoromethyl)-4H-azepine (PubChem CID 123675138) has the molecular formula C7H5F4N and a molecular weight of 179.12 g/mol. Its IUPAC name is 7-fluoro-2-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name7-fluoro-2-(trifluoromethyl)-4H-azepine
PubChem CID123675138
Molecular FormulaC7H5F4N
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Name7-fluoro-2-(trifluoromethyl)-4H-azepine
SMILESFC1=NC(C(F)(F)F)=CCC=C1
InChIInChI=1S/C7H5F4N/c8-6-4-2-1-3-5(12-6)7(9,10)11/h2-4H,1H2
InChIKeyJVOYOMRCKQFEJA-UHFFFAOYSA-N
XLogP2.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-fluoro-2-(trifluoromethyl)-4H-azepine 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 7-fluoro-2-(trifluoromethyl)-4H-azepine?
The IUPAC name of 7-fluoro-2-(trifluoromethyl)-4H-azepine (CID 123675138) is 7-fluoro-2-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 7-fluoro-2-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 7-fluoro-2-(trifluoromethyl)-4H-azepine is FC1=NC(C(F)(F)F)=CCC=C1.
What is the InChIKey of 7-fluoro-2-(trifluoromethyl)-4H-azepine?
The InChIKey is JVOYOMRCKQFEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4N/c8-6-4-2-1-3-5(12-6)7(9,10)11/h2-4H,1H2.
What are the key properties of 7-fluoro-2-(trifluoromethyl)-4H-azepine?
7-fluoro-2-(trifluoromethyl)-4H-azepine has a molecular weight of 179.12 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 123675138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).