2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C16H13ClF3NO2S — CID 70651106

IUPAC2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H13ClF3NO2S/c1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20/h3-8H,1-2H3,(H,22,23)
InChIKeyONKKNSKUJZIGNN-UHFFFAOYSA-N
MW375.80 g/mol
LogP5.38
Rot. Bonds4

About 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 70651106) has the molecular formula C16H13ClF3NO2S and a molecular weight of 375.80 g/mol. Its IUPAC name is 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID70651106
Molecular FormulaC16H13ClF3NO2S
Molecular Weight375.80 g/mol
Exact Mass375.03
IUPAC Name2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H13ClF3NO2S/c1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20/h3-8H,1-2H3,(H,22,23)
InChIKeyONKKNSKUJZIGNN-UHFFFAOYSA-N
XLogP5.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 70651106) is 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is ONKKNSKUJZIGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO2S/c1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20/h3-8H,1-2H3,(H,22,23).
What are the key properties of 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 375.80 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 70651106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).