3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid

C13H8F3NO2 — CID 56832340

IUPAC3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-17-11(7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
InChIKeyPUSAGVRXITXVNT-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.47
Rot. Bonds2

About 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid

3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid (PubChem CID 56832340) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid
PubChem CID56832340
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-17-11(7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
InChIKeyPUSAGVRXITXVNT-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 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid (CID 56832340) is 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The InChIKey is PUSAGVRXITXVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-17-11(7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19).
What are the key properties of 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
3-[4-(trifluoromethyl)-2-pyridinyl]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 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56832340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).