1-(4-fluorophenyl)-3,3-dimethylbutan-1-amine

• ChemBase ID: 259167
• Molecular Formular: C12H18FN
• Molecular Mass: 195.2764232
• Monoisotopic Mass: 195.1423278
• SMILES: C(c1ccc(cc1)F)(CC(C)(C)C)N
• Canonical SMILES: NC(c1ccc(cc1)F)CC(C)(C)C
• InChI: InChI=1S/C12H18FN/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7,11H,8,14H2,1-3H3
• InChIKey: MKWUIZGKZIUVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-amine
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-amine
• Synonyms: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-amine

Database IDs

• MDL Number: MFCD09817387
• PubChem SID: 164315077
• PubChem CID: 24689266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20905156
• LogD (pH = 7.4): 0.99869984
• Log P: 3.2124486
• Molar Refractivity: 57.3153 cm^3
• Polarizability: 22.55165 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%