2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid

C13H8F3NO2 — CID 46316119

IUPAC2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(-c2ccncc2)cccc1C(F)(F)F
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-3-1-2-9(11(10)12(18)19)8-4-6-17-7-5-8/h1-7H,(H,18,19)
InChIKeyDWFRYAXCVPCLTE-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.47
Rot. Bonds2

About 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid

2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid (PubChem CID 46316119) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
PubChem CID46316119
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(-c2ccncc2)cccc1C(F)(F)F
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-3-1-2-9(11(10)12(18)19)8-4-6-17-7-5-8/h1-7H,(H,18,19)
InChIKeyDWFRYAXCVPCLTE-UHFFFAOYSA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid (CID 46316119) is 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(-c2ccncc2)cccc1C(F)(F)F.
What is the InChIKey of 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid?
The InChIKey is DWFRYAXCVPCLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)10-3-1-2-9(11(10)12(18)19)8-4-6-17-7-5-8/h1-7H,(H,18,19).
What are the key properties of 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid?
2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid has a molecular weight of 267.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 46316119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).