1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine

C8H12F3N — CID 10965106

IUPAC1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
SMILESCN1CCCCC=C1C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-12-6-4-2-3-5-7(12)8(9,10)11/h5H,2-4,6H2,1H3
InChIKeyFLMNWTGEZZENEU-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.55
Rot. Bonds

About 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine

1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine (PubChem CID 10965106) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
PubChem CID10965106
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
SMILESCN1CCCCC=C1C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-12-6-4-2-3-5-7(12)8(9,10)11/h5H,2-4,6H2,1H3
InChIKeyFLMNWTGEZZENEU-UHFFFAOYSA-N
XLogP2.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine 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 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine (CID 10965106) is 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine is CN1CCCCC=C1C(F)(F)F.
What is the InChIKey of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The InChIKey is FLMNWTGEZZENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-12-6-4-2-3-5-7(12)8(9,10)11/h5H,2-4,6H2,1H3.
What are the key properties of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine has a molecular weight of 179.19 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 10965106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).