4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid

C13H7F4NO2S — CID 107303411

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2ccc(C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C13H7F4NO2S/c14-9-5-7(13(15,16)17)1-2-11(9)21-8-3-4-18-10(6-8)12(19)20/h1-6H,(H,19,20)
InChIKeyLEVUSCCHQIBMSZ-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.09
Rot. Bonds3

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid

4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 107303411) has the molecular formula C13H7F4NO2S and a molecular weight of 317.26 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
PubChem CID107303411
Molecular FormulaC13H7F4NO2S
Molecular Weight317.26 g/mol
Exact Mass317.01
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2ccc(C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C13H7F4NO2S/c14-9-5-7(13(15,16)17)1-2-11(9)21-8-3-4-18-10(6-8)12(19)20/h1-6H,(H,19,20)
InChIKeyLEVUSCCHQIBMSZ-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid (CID 107303411) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid is O=C(O)c1cc(Sc2ccc(C(F)(F)F)cc2F)ccn1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is LEVUSCCHQIBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2S/c14-9-5-7(13(15,16)17)1-2-11(9)21-8-3-4-18-10(6-8)12(19)20/h1-6H,(H,19,20).
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid?
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 107303411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).