4-(fluoromethyl)hepta-1,6-dien-4-amine

• ChemBase ID: 58726
• Molecular Formular: C8H14FN
• Molecular Mass: 143.2018632
• Monoisotopic Mass: 143.11102767
• SMILES: C(C(N)(CC=C)CC=C)F
• Canonical SMILES: C=CCC(CC=C)(CF)N
• InChI: InChI=1S/C8H14FN/c1-3-5-8(10,7-9)6-4-2/h3-4H,1-2,5-7,10H2
• InChIKey: NHZMTHJZWMZUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(fluoromethyl)hepta-1,6-dien-4-amine
• IUPAC Traditional name: 4-(fluoromethyl)hepta-1,6-dien-4-amine
• Synonyms: [1-Allyl-1-(fluoromethyl)but-3-en-1-yl]amine

Database IDs

• MDL Number: MFCD16618439
• PubChem SID: 162063489
• PubChem CID: 51342088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3759164
• LogD (pH = 7.4): -0.34444997
• Log P: 1.5988888
• Molar Refractivity: 41.9142 cm^3
• Polarizability: 16.18491 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false