9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

C12H12F3NO2 — CID 83672503

IUPAC9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCNc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-2-7-6-8(11(17)18)4-5-16-10(7)9/h1-3,8,16H,4-6H2,(H,17,18)
InChIKeyZDLMPGJZKCINOU-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.76
Rot. Bonds1

About 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid (PubChem CID 83672503) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
PubChem CID83672503
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCNc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-2-7-6-8(11(17)18)4-5-16-10(7)9/h1-3,8,16H,4-6H2,(H,17,18)
InChIKeyZDLMPGJZKCINOU-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid (CID 83672503) is 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid is O=C(O)C1CCNc2c(cccc2C(F)(F)F)C1.
What is the InChIKey of 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The InChIKey is ZDLMPGJZKCINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-2-7-6-8(11(17)18)4-5-16-10(7)9/h1-3,8,16H,4-6H2,(H,17,18).
What are the key properties of 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 83672503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).