3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine

• ChemBase ID: 268411
• Molecular Formular: C12H16F3N
• Molecular Mass: 231.2573496
• Monoisotopic Mass: 231.12348418
• SMILES: C(c1cc(C(CC(C)C)N)ccc1)(F)(F)F
• Canonical SMILES: CC(CC(c1cccc(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C12H16F3N/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7-8,11H,6,16H2,1-2H3
• InChIKey: RCXBZUFVURRCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
• IUPAC Traditional name: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
• Synonyms: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine

Database IDs

• MDL Number: MFCD11148423
• PubChem SID: 164324321
• PubChem CID: 21355398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6468569
• LogD (pH = 7.4): 1.4671097
• Log P: 3.647548
• Molar Refractivity: 58.5975 cm^3
• Polarizability: 22.044245 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%