7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid

C10H8F3NO2 — CID 167112688

IUPAC7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid
SMILESC=CC1=CC(C(F)(F)F)=C(C(=O)O)CC=N1
InChIInChI=1S/C10H8F3NO2/c1-2-6-5-8(10(11,12)13)7(9(15)16)3-4-14-6/h2,4-5H,1,3H2,(H,15,16)
InChIKeyRLDBVYMSJBDJDC-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.47
Rot. Bonds2

About 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid

7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid (PubChem CID 167112688) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid.

Molecular Properties

Compound Name7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid
PubChem CID167112688
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid
SMILESC=CC1=CC(C(F)(F)F)=C(C(=O)O)CC=N1
InChIInChI=1S/C10H8F3NO2/c1-2-6-5-8(10(11,12)13)7(9(15)16)3-4-14-6/h2,4-5H,1,3H2,(H,15,16)
InChIKeyRLDBVYMSJBDJDC-UHFFFAOYSA-N
XLogP2.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid 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 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid?
The IUPAC name of 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid (CID 167112688) is 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid.
What is the SMILES notation for 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid?
The canonical SMILES for 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid is C=CC1=CC(C(F)(F)F)=C(C(=O)O)CC=N1.
What is the InChIKey of 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid?
The InChIKey is RLDBVYMSJBDJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-2-6-5-8(10(11,12)13)7(9(15)16)3-4-14-6/h2,4-5H,1,3H2,(H,15,16).
What are the key properties of 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid?
7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid has a molecular weight of 231.17 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid is sourced from PubChem (CID 167112688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).