{1-[3-(trifluoromethyl)phenyl]cyclobutyl}methanamine

• ChemBase ID: 281111
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1cc(C2(CN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N/c13-12(14,15)10-4-1-3-9(7-10)11(8-16)5-2-6-11/h1,3-4,7H,2,5-6,8,16H2
• InChIKey: XSJLABAERKORAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(trifluoromethyl)phenyl]cyclobutyl}methanamine
• IUPAC Traditional name: {1-[3-(trifluoromethyl)phenyl]cyclobutyl}methanamine
• Synonyms: {1-[3-(trifluoromethyl)phenyl]cyclobutyl}methanamine

Database IDs

• MDL Number: MFCD11188948
• PubChem SID: 180666642
• PubChem CID: 28937886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.005523834
• LogD (pH = 7.4): 0.9760076
• Log P: 2.9893403
• Molar Refractivity: 56.9286 cm^3
• Polarizability: 21.268932 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%