2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H14F3NO2 — CID 117194011

IUPAC2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20)
InChIKeyJSFCDNHZHBZMSZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.55
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194011) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194011
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20)
InChIKeyJSFCDNHZHBZMSZ-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-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 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194011) is 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JSFCDNHZHBZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).