2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine

C12H13F2N — CID 143911116

IUPAC2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine
SMILESCC1C=C2C=CCC(C(F)F)=NC2=CC1
InChIInChI=1S/C12H13F2N/c1-8-5-6-10-9(7-8)3-2-4-11(15-10)12(13)14/h2-3,6-8,12H,4-5H2,1H3
InChIKeyPUBRHMHAIKHFQV-UHFFFAOYSA-N
MW209.24 g/mol
LogP3.50
Rot. Bonds1

About 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine

2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine (PubChem CID 143911116) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine
PubChem CID143911116
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine
SMILESCC1C=C2C=CCC(C(F)F)=NC2=CC1
InChIInChI=1S/C12H13F2N/c1-8-5-6-10-9(7-8)3-2-4-11(15-10)12(13)14/h2-3,6-8,12H,4-5H2,1H3
InChIKeyPUBRHMHAIKHFQV-UHFFFAOYSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine 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-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine?
The IUPAC name of 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine (CID 143911116) is 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine.
What is the SMILES notation for 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine?
The canonical SMILES for 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine is CC1C=C2C=CCC(C(F)F)=NC2=CC1.
What is the InChIKey of 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine?
The InChIKey is PUBRHMHAIKHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-8-5-6-10-9(7-8)3-2-4-11(15-10)12(13)14/h2-3,6-8,12H,4-5H2,1H3.
What are the key properties of 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine?
2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine has a molecular weight of 209.24 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine is sourced from PubChem (CID 143911116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).