1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine

• ChemBase ID: 241751
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1ccc(cc1)C(N)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C12H14F3N/c1-2-3-4-11(16)9-5-7-10(8-6-9)12(13,14)15/h2,5-8,11H,1,3-4,16H2
• InChIKey: XYSWQGYOFVGCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine
• Synonyms: 1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine

Database IDs

• MDL Number: MFCD22565913
• PubChem SID: 164297661
• PubChem CID: 71756862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49629638
• LogD (pH = 7.4): 1.2689277
• Log P: 3.5011096
• Molar Refractivity: 58.694 cm^3
• Polarizability: 21.793655 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.389

Product Information

• Purity: 95%