[1-(4-fluorophenyl)-3-methylbutan-2-yl](methyl)amine

• ChemBase ID: 284737
• Molecular Formular: C12H18FN
• Molecular Mass: 195.2764232
• Monoisotopic Mass: 195.1423278
• SMILES: C(Cc1ccc(F)cc1)(NC)C(C)C
• Canonical SMILES: CNC(C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H18FN/c1-9(2)12(14-3)8-10-4-6-11(13)7-5-10/h4-7,9,12,14H,8H2,1-3H3
• InChIKey: DEWJBBAPGXIXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12154350
• PubChem SID: 180670268
• PubChem CID: 56828356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.03356448
• LogD (pH = 7.4): 0.43651983
• Log P: 3.267028
• Molar Refractivity: 57.6918 cm^3
• Polarizability: 22.47643 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%