3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid

C20H13F4NO2 — CID 67304308

IUPAC3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3c(F)cccc3C(F)(F)F)c2)nc1
InChIInChI=1S/C20H13F4NO2/c1-11-5-6-17(25-10-11)12-7-13(9-14(8-12)19(26)27)18-15(20(22,23)24)3-2-4-16(18)21/h2-10H,1H3,(H,26,27)
InChIKeyLLLJJQUSRNEUOX-UHFFFAOYSA-N
MW375.32 g/mol
LogP5.58
Rot. Bonds3

About 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid

3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid (PubChem CID 67304308) has the molecular formula C20H13F4NO2 and a molecular weight of 375.32 g/mol. Its IUPAC name is 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid
PubChem CID67304308
Molecular FormulaC20H13F4NO2
Molecular Weight375.32 g/mol
Exact Mass375.09
IUPAC Name3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3c(F)cccc3C(F)(F)F)c2)nc1
InChIInChI=1S/C20H13F4NO2/c1-11-5-6-17(25-10-11)12-7-13(9-14(8-12)19(26)27)18-15(20(22,23)24)3-2-4-16(18)21/h2-10H,1H3,(H,26,27)
InChIKeyLLLJJQUSRNEUOX-UHFFFAOYSA-N
XLogP5.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid (CID 67304308) is 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-c3c(F)cccc3C(F)(F)F)c2)nc1.
What is the InChIKey of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The InChIKey is LLLJJQUSRNEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO2/c1-11-5-6-17(25-10-11)12-7-13(9-14(8-12)19(26)27)18-15(20(22,23)24)3-2-4-16(18)21/h2-10H,1H3,(H,26,27).
What are the key properties of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid has a molecular weight of 375.32 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 67304308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).