3-(difluoromethyl)-3,5-dimethylazepine

C9H11F2N — CID 142253957

IUPAC3-(difluoromethyl)-3,5-dimethylazepine
SMILESCC1=CC(C)(C(F)F)C=NC=C1
InChIInChI=1S/C9H11F2N/c1-7-3-4-12-6-9(2,5-7)8(10)11/h3-6,8H,1-2H3
InChIKeyYQFDRQPQXOVUHF-UHFFFAOYSA-N
MW171.19 g/mol
LogP2.80
Rot. Bonds1

About 3-(difluoromethyl)-3,5-dimethylazepine

3-(difluoromethyl)-3,5-dimethylazepine (PubChem CID 142253957) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-3,5-dimethylazepine.

Molecular Properties

Compound Name3-(difluoromethyl)-3,5-dimethylazepine
PubChem CID142253957
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name3-(difluoromethyl)-3,5-dimethylazepine
SMILESCC1=CC(C)(C(F)F)C=NC=C1
InChIInChI=1S/C9H11F2N/c1-7-3-4-12-6-9(2,5-7)8(10)11/h3-6,8H,1-2H3
InChIKeyYQFDRQPQXOVUHF-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(difluoromethyl)-3,5-dimethylazepine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
(3Z)-2,6-difluoro-N,4-dimethylhexa-3,5-dien-1-imine
CID 123726188
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
7-fluoro-6-methyl-3H-azepine
CID 135211562
3-methyl-6-(trifluoromethyl)-4H-azepine
CID 138629228
3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
5-fluoro-6-methyl-4H-azepine
CID 142010072
N-methyl-1-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanimine
CID 142233493
(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
CID 142433312
N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine
CID 142839013
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3,5-dimethylazepine?
The IUPAC name of 3-(difluoromethyl)-3,5-dimethylazepine (CID 142253957) is 3-(difluoromethyl)-3,5-dimethylazepine.
What is the SMILES notation for 3-(difluoromethyl)-3,5-dimethylazepine?
The canonical SMILES for 3-(difluoromethyl)-3,5-dimethylazepine is CC1=CC(C)(C(F)F)C=NC=C1.
What is the InChIKey of 3-(difluoromethyl)-3,5-dimethylazepine?
The InChIKey is YQFDRQPQXOVUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N/c1-7-3-4-12-6-9(2,5-7)8(10)11/h3-6,8H,1-2H3.
What are the key properties of 3-(difluoromethyl)-3,5-dimethylazepine?
3-(difluoromethyl)-3,5-dimethylazepine has a molecular weight of 171.19 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3,5-dimethylazepine is sourced from PubChem (CID 142253957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).