1,1,1-trifluoro-3-iodoheptane

• ChemBase ID: 93628
• Molecular Formular: C7H12F3I
• Molecular Mass: 280.0698596
• Monoisotopic Mass: 279.99358304
• SMILES: FC(CC(I)CCCC)(F)F
• Canonical SMILES: CCCCC(CC(F)(F)F)I
• InChI: InChI=1S/C7H12F3I/c1-2-3-4-6(11)5-7(8,9)10/h6H,2-5H2,1H3
• InChIKey: RVZKLBTZKWTBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodoheptane
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodoheptane
• Synonyms: 3-Iodo-1,1,1-trifluoroheptane

Database IDs

• CAS Number: 89608-37-7
• MDL Number: MFCD00198023
• PubChem SID: 162080313
• PubChem CID: 2782637

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.074043
• LogD (pH = 7.4): 4.074043
• Log P: 4.074043
• Molar Refractivity: 47.6404 cm^3
• Polarizability: 18.360203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant