3-[bis(3,3,3-trifluoropropyl)phosphoryl]-1,1,1-trifluoropropane

• ChemBase ID: 251072
• Molecular Formular: C9H12F9OP
• Molecular Mass: 338.1503698
• Monoisotopic Mass: 338.04820561
• SMILES: C(CCP(=O)(CCC(F)(F)F)CCC(F)(F)F)(F)(F)F
• Canonical SMILES: FC(CCP(=O)(CCC(F)(F)F)CCC(F)(F)F)(F)F
• InChI: InChI=1S/C9H12F9OP/c10-7(11,12)1-4-20(19,5-2-8(13,14)15)6-3-9(16,17)18/h1-6H2
• InChIKey: VFVMURMCRDXIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(3,3,3-trifluoropropyl)phosphoryl]-1,1,1-trifluoropropane
• IUPAC Traditional name: 3-[bis(3,3,3-trifluoropropyl)phosphoryl]-1,1,1-trifluoropropane
• Synonyms: 3-[bis(3,3,3-trifluoropropyl)phosphoryl]-1,1,1-trifluoropropane

Database IDs

• MDL Number: MFCD00421762
• PubChem SID: 164306982
• PubChem CID: 555806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.493495
• LogD (pH = 7.4): 1.493495
• Log P: 1.493495
• Molar Refractivity: 53.9361 cm^3
• Polarizability: 19.902016 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%