1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 272965
• Molecular Formular: C12H16ClFN2
• Molecular Mass: 242.7202432
• Monoisotopic Mass: 242.09860442
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C12H16ClFN2/c13-12-6-10(14)4-3-9(12)7-16-5-1-2-11(15)8-16/h3-4,6,11H,1-2,5,7-8,15H2
• InChIKey: DZNJNOBGGIJDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: 1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-amine

Database IDs

• MDL Number: MFCD14617774
• PubChem SID: 164328875
• PubChem CID: 54592705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82776403
• LogD (pH = 7.4): 0.15850806
• Log P: 2.32997
• Molar Refractivity: 64.7829 cm^3
• Polarizability: 25.230736 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.848

Product Information

• Purity: 95%