4-(4-fluorophenyl)cyclohex-3-en-1-amine hydrochloride

• ChemBase ID: 247794
• Molecular Formular: C12H15ClFN
• Molecular Mass: 227.7056032
• Monoisotopic Mass: 227.08770539
• SMILES: C1(=CCC(N)CC1)c1ccc(cc1)F.Cl
• Canonical SMILES: NC1CCC(=CC1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H14FN.ClH/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;/h1-3,5-6,12H,4,7-8,14H2;1H
• InChIKey: XPJXNJFZUNTLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)cyclohex-3-en-1-amine hydrochloride
• IUPAC Traditional name: 4-(4-fluorophenyl)cyclohex-3-en-1-amine hydrochloride
• Synonyms: 4-(4-fluorophenyl)cyclohex-3-en-1-amine hydrochloride

Database IDs

• PubChem SID: 164303704
• PubChem CID: 71758310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.55684835
• LogD (pH = 7.4): -0.248152
• Log P: 2.4704905
• Molar Refractivity: 56.643 cm^3
• Polarizability: 21.656202 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%