3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine

• ChemBase ID: 808743
• Molecular Formular: C11H11F6N
• Molecular Mass: 271.2021592
• Monoisotopic Mass: 271.07956868
• SMILES: NCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H11F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6H,1-3,18H2
• InChIKey: KGXOHTRDLONUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: 3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 181772-12-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5679516
• LogD (pH = 7.4): 1.0904088
• Log P: 3.5879412
• Molar Refractivity: 55.8348 cm^3
• Polarizability: 19.847105 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%