2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C15H8F4N2O2S — CID 1083227

IUPAC2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)O
InChIInChI=1S/C15H8F4N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23)
InChIKeyMVIYBVXLGGEINV-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.95
Rot. Bonds4

About 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1083227) has the molecular formula C15H8F4N2O2S and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1083227
Molecular FormulaC15H8F4N2O2S
Molecular Weight356.30 g/mol
Exact Mass356.02
IUPAC Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)O
InChIInChI=1S/C15H8F4N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23)
InChIKeyMVIYBVXLGGEINV-UHFFFAOYSA-N
XLogP3.95
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1083227) is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)O.
What is the InChIKey of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is MVIYBVXLGGEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23).
What are the key properties of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 356.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1083227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).