2-{[4-(Furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid

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Basic information

CAS: 514180-25-7
Standard SMILES: CC(Sc1nc(-c2ccco2)cc(C(F)(F)F)n1)C(=O)O
InChIKey: ORHGLKNUJMIPHV-UHFFFAOYSA-N
Molecular formula: C12H9F3N2O3S
Average molar mass: 318.27 g/mol
Monoisotopic mass: 318.02859781

Names & identifiers

Preferred name: 2-{[4-(Furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid
IUPAC: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

Names & synonyms

2-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acidDTXSID801146102STK398614AKOS002283907AKOS016331819514180-25-7ST508080842-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanoic acidPropanoic acid, 2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-

Database identifiers

CAS: 514180-25-7
PubChem CID: 25251900
DTXSID: DTXSID801146102

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 383

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Compound notes

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