2,4-dimethyl-4-(trifluoromethyl)azepine

C9H10F3N — CID 142253951

IUPAC2,4-dimethyl-4-(trifluoromethyl)azepine
SMILESCC1=CC(C)(C(F)(F)F)C=CC=N1
InChIInChI=1S/C9H10F3N/c1-7-6-8(2,9(10,11)12)4-3-5-13-7/h3-6H,1-2H3
InChIKeyYZIDVNSICBKVLE-UHFFFAOYSA-N
MW189.18 g/mol
LogP3.10
Rot. Bonds

About 2,4-dimethyl-4-(trifluoromethyl)azepine

2,4-dimethyl-4-(trifluoromethyl)azepine (PubChem CID 142253951) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 2,4-dimethyl-4-(trifluoromethyl)azepine.

Molecular Properties

Compound Name2,4-dimethyl-4-(trifluoromethyl)azepine
PubChem CID142253951
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name2,4-dimethyl-4-(trifluoromethyl)azepine
SMILESCC1=CC(C)(C(F)(F)F)C=CC=N1
InChIInChI=1S/C9H10F3N/c1-7-6-8(2,9(10,11)12)4-3-5-13-7/h3-6H,1-2H3
InChIKeyYZIDVNSICBKVLE-UHFFFAOYSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,4-dimethyl-4-(trifluoromethyl)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 2,4-dimethyl-4-(trifluoromethyl)azepine?
The IUPAC name of 2,4-dimethyl-4-(trifluoromethyl)azepine (CID 142253951) is 2,4-dimethyl-4-(trifluoromethyl)azepine.
What is the SMILES notation for 2,4-dimethyl-4-(trifluoromethyl)azepine?
The canonical SMILES for 2,4-dimethyl-4-(trifluoromethyl)azepine is CC1=CC(C)(C(F)(F)F)C=CC=N1.
What is the InChIKey of 2,4-dimethyl-4-(trifluoromethyl)azepine?
The InChIKey is YZIDVNSICBKVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-7-6-8(2,9(10,11)12)4-3-5-13-7/h3-6H,1-2H3.
What are the key properties of 2,4-dimethyl-4-(trifluoromethyl)azepine?
2,4-dimethyl-4-(trifluoromethyl)azepine has a molecular weight of 189.18 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(trifluoromethyl)azepine is sourced from PubChem (CID 142253951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).