[2-(cyclohex-1-en-1-yl)ethyl][(4-fluorophenyl)methyl]amine

• ChemBase ID: 118663
• Molecular Formular: C15H20FN
• Molecular Mass: 233.3244032
• Monoisotopic Mass: 233.15797787
• SMILES: C1(=CCCCC1)CCNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1=CCCCC1
• InChI: InChI=1S/C15H20FN/c16-15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13/h4,6-9,17H,1-3,5,10-12H2
• InChIKey: XNRWHWFIOLQMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)ethyl][(4-fluorophenyl)methyl]amine
• IUPAC Traditional name: [2-(cyclohex-1-en-1-yl)ethyl][(4-fluorophenyl)methyl]amine
• Synonyms: (2-Cyclohex-1-en-1-ylethyl)(4-fluorobenzyl)amine hydrochloride; (2-cyclohex-1-en-1-ylethyl)(4-fluorobenzyl)amine

Database IDs

• CAS Number: 356531-66-3
• MDL Number: MFCD03930945; MFCD03210779
• PubChem SID: 162103168
• PubChem CID: 1787838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55734116
• LogD (pH = 7.4): 1.5324131
• Log P: 3.7496152
• Molar Refractivity: 70.7954 cm^3
• Polarizability: 27.113361 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.198

Product Information

• Purity: 95+%
• Salt Data: HCl