3-(trifluoromethyl)pentan-3-amine hydrochloride

• ChemBase ID: 284294
• Molecular Formular: C6H13ClF3N
• Molecular Mass: 191.6223296
• Monoisotopic Mass: 191.06886176
• SMILES: C(C(N)(CC)CC)(F)(F)F.Cl
• Canonical SMILES: CCC(C(F)(F)F)(CC)N.Cl
• InChI: InChI=1S/C6H12F3N.ClH/c1-3-5(10,4-2)6(7,8)9;/h3-4,10H2,1-2H3;1H
• InChIKey: TZZRJHPOIFSVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pentan-3-amine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)pentan-3-amine hydrochloride
• Synonyms: 3-(trifluoromethyl)pentan-3-amine hydrochloride

Database IDs

• MDL Number: MFCD20502121
• PubChem SID: 180669825
• PubChem CID: 54595938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5621849
• LogD (pH = 7.4): 2.0597675
• Log P: 2.0718338
• Molar Refractivity: 33.4739 cm^3
• Polarizability: 12.673352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%