1-(4-chloro-2-fluorophenyl)-2-methylpropan-1-amine

• ChemBase ID: 249214
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c1(c(cc(cc1)Cl)F)C(N)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1F)Cl)N)C
• InChI: InChI=1S/C10H13ClFN/c1-6(2)10(13)8-4-3-7(11)5-9(8)12/h3-6,10H,13H2,1-2H3
• InChIKey: OXSXHFABZGBSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluorophenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(4-chloro-2-fluorophenyl)-2-methylpropan-1-amine
• Synonyms: 1-(4-chloro-2-fluorophenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD17290316
• PubChem SID: 164305124
• PubChem CID: 63081934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.18274865
• LogD (pH = 7.4): 1.2594287
• Log P: 3.149831
• Molar Refractivity: 52.967 cm^3
• Polarizability: 20.745062 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%