2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid

C13H9F3N2O2S — CID 64928967

IUPAC2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)10-5-6-17-12(18-10)21-9-3-1-8(2-4-9)7-11(19)20/h1-6H,7H2,(H,19,20)
InChIKeyOEWTYALSGVUWKI-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.27
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid

2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid (PubChem CID 64928967) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid
PubChem CID64928967
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)10-5-6-17-12(18-10)21-9-3-1-8(2-4-9)7-11(19)20/h1-6H,7H2,(H,19,20)
InChIKeyOEWTYALSGVUWKI-UHFFFAOYSA-N
XLogP3.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid (CID 64928967) is 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid?
The InChIKey is OEWTYALSGVUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-5-6-17-12(18-10)21-9-3-1-8(2-4-9)7-11(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid?
2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid has a molecular weight of 314.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 64928967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).