methyl({3-[4-(trifluoromethyl)phenyl]propyl})amine

• ChemBase ID: 808764
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: N(CCCc1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: CNCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N/c1-15-8-2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7,15H,2-3,8H2,1H3
• InChIKey: LYDDZDHYYQPMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[4-(trifluoromethyl)phenyl]propyl})amine
• IUPAC Traditional name: methyl({3-[4-(trifluoromethyl)phenyl]propyl})amine
• Synonyms: METHYL-[3-(4-TRIFLUOROMETHYL-PHENYL)-PROPYL]-AMINE

Database IDs

• CAS Number: 459872-43-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08667439
• LogD (pH = 7.4): 0.42558423
• Log P: 3.142673
• Molar Refractivity: 54.6357 cm^3
• Polarizability: 20.155783 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%