2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid

C12H12F3NO2 — CID 168512268

IUPAC2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(N2CCCC2)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-4-3-5-9(10(8)11(17)18)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,17,18)
InChIKeyGMIBCTCJSPAKDS-UHFFFAOYSA-N
MW259.23 g/mol
LogP3.00
Rot. Bonds2

About 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid

2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid (PubChem CID 168512268) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
PubChem CID168512268
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(N2CCCC2)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-4-3-5-9(10(8)11(17)18)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,17,18)
InChIKeyGMIBCTCJSPAKDS-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid (CID 168512268) is 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(N2CCCC2)cccc1C(F)(F)F.
What is the InChIKey of 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid?
The InChIKey is GMIBCTCJSPAKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)8-4-3-5-9(10(8)11(17)18)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid?
2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid has a molecular weight of 259.23 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 168512268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).