N-[(2,4-difluorophenyl)methyl]cyclopentanamine

• ChemBase ID: 255565
• Molecular Formular: C12H15F2N
• Molecular Mass: 211.2510064
• Monoisotopic Mass: 211.11725593
• SMILES: c1(c(CNC2CCCC2)ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCCC1
• InChI: InChI=1S/C12H15F2N/c13-10-6-5-9(12(14)7-10)8-15-11-3-1-2-4-11/h5-7,11,15H,1-4,8H2
• InChIKey: HFHQBXCRNKOJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]cyclopentanamine
• Synonyms: N-[(2,4-difluorophenyl)methyl]cyclopentanamine

Database IDs

• MDL Number: MFCD11139798
• PubChem SID: 164311475
• PubChem CID: 28428706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09177594
• LogD (pH = 7.4): 1.488651
• Log P: 3.1717005
• Molar Refractivity: 56.152 cm^3
• Polarizability: 21.497797 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%