(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H14F3N — CID 23395431

IUPAC(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyGBYLNYMTYZRQLE-MRVPVSSYSA-N
MW229.24 g/mol
LogP2.95
Rot. Bonds

About (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 23395431) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID23395431
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyGBYLNYMTYZRQLE-MRVPVSSYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-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 (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 23395431) is (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@@H]1CNCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is GBYLNYMTYZRQLE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 229.24 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 23395431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).