1,1,1-trifluorohexane

• ChemBase ID: 93093
• Molecular Formular: C6H11F3
• Molecular Mass: 140.1467496
• Monoisotopic Mass: 140.08128501
• SMILES: FC(CCCCC)(F)F
• Canonical SMILES: CCCCCC(F)(F)F
• InChI: InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
• InChIKey: XRKOOHTZZDPJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorohexane
• IUPAC Traditional name: 1,1,1-trifluorohexane
• Synonyms: 1,1,1-Trifluorohexane

Database IDs

• CAS Number: 17337-12-1
• PubChem SID: 162079782
• PubChem CID: 14111647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3212996
• LogD (pH = 7.4): 3.3212996
• Log P: 3.3212996
• Molar Refractivity: 30.1915 cm^3
• Polarizability: 11.160566 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable