2,2-bis(trifluoromethyl)cyclopropan-1-amine

• ChemBase ID: 282035
• Molecular Formular: C5H5F6N
• Molecular Mass: 193.0903192
• Monoisotopic Mass: 193.03261849
• SMILES: C1(C(C1)N)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: NC1CC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H5F6N/c6-4(7,8)3(1-2(3)12)5(9,10)11/h2H,1,12H2
• InChIKey: PEDXOWDTDDLCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(trifluoromethyl)cyclopropan-1-amine
• IUPAC Traditional name: 2,2-bis(trifluoromethyl)cyclopropan-1-amine
• Synonyms: 2,2-bis(trifluoromethyl)cyclopropan-1-amine

Database IDs

• MDL Number: MFCD16990693
• PubChem SID: 180667566
• PubChem CID: 50989717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6280558
• LogD (pH = 7.4): -0.42732581
• Log P: 1.3119335
• Molar Refractivity: 27.8647 cm^3
• Polarizability: 10.372092 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%