3,3,4,4,4-Pentafluoro-1-(pyridin-2-yl)butan-2-one

HCID 255102

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Basic information

CAS: 337-29-1
Standard SMILES: O=C(Cc1ccccn1)C(F)(F)C(F)(F)F
InChIKey: BQVRBDNFCROYTC-UHFFFAOYSA-N
Molecular formula: C9H6F5NO
Average molar mass: 239.14 g/mol
Monoisotopic mass: 239.03695463

Names & identifiers

Preferred name: 3,3,4,4,4-Pentafluoro-1-(pyridin-2-yl)butan-2-one
IUPAC: 3,3,4,4,4-pentafluoro-1-pyridin-2-ylbutan-2-one

Names & synonyms

337-29-13,3,4,4,4-pentafluoro-1-(pyridin-2-yl)butan-2-oneNSC803392-Butanone,3,3,4,4,4-pentafluoro-1-(2-pyridinyl)-DTXSID90955318BQVRBDNFCROYTC-UHFFFAOYSA-NNSC-80339DS-0130493,3,4,4,4-Pentafluoro-1-(2-pyridinyl)-2-butanone #Butan-2-one, 3,3,4,4,4-pentafluoro-1-(2-pyridyl)-

Database identifiers

CAS: 337-29-1
PubChem CID: 255102
DTXSID: DTXSID90955318

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 263

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