3,3,3-trifluoropropanal hydrate

• ChemBase ID: 97801
• Molecular Formular: C3H5F3O2
• Molecular Mass: 130.0658096
• Monoisotopic Mass: 130.02416406
• SMILES: FC(CC=O)(F)F.O
• Canonical SMILES: O=CCC(F)(F)F.O
• InChI: InChI=1S/C3H3F3O.H2O/c4-3(5,6)1-2-7;/h2H,1H2;1H2
• InChIKey: MYCVXMBPUAROSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanal hydrate
• IUPAC Traditional name: 3,3,3-trifluoropropanal hydrate
• Synonyms: 3,3,3-Trifluoropropionaldehyde hydrate; 3,3,3-Trifluoropropaldehyde hydrate; 3,3,3-Trifluoropropanal hydrate

Database IDs

• CAS Number: 460-40-2
• PubChem SID: 162084347
• PubChem CID: 52991901

CALCULATED PROPERTIES

• Acid pKa: 8.240986
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6822137
• LogD (pH = 7.4): 0.6245339
• Log P: 0.683001
• Molar Refractivity: 17.2777 cm^3
• Polarizability: 6.211331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true