4,4,4-Trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

HCID 294237

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Basic information

CAS: 35444-05-4
Standard SMILES: O=C(C=C(C(F)(F)F)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIKey: IASITMHDNPWICR-UHFFFAOYSA-N
Molecular formula: C12H5F9O
Average molar mass: 336.15 g/mol
Monoisotopic mass: 336.01966824

Names & identifiers

Preferred name: 4,4,4-Trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
IUPAC: 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

Names & synonyms

35444-05-44,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-oneNSC162266DTXSID70303818NSC-1622662-Buten-1-one, 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-

Database identifiers

CAS: 35444-05-4
PubChem CID: 294237
DTXSID: DTXSID70303818

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 425

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