3-amino-1-(trifluoromethyl)cyclobutan-1-ol hydrochloride

• ChemBase ID: 240304
• Molecular Formular: C5H9ClF3NO
• Molecular Mass: 191.5792696
• Monoisotopic Mass: 191.03247625
• SMILES: C1(C(F)(F)F)(CC(C1)N)O.Cl
• Canonical SMILES: NC1CC(C1)(O)C(F)(F)F.Cl
• InChI: InChI=1S/C5H8F3NO.ClH/c6-5(7,8)4(10)1-3(9)2-4;/h3,10H,1-2,9H2;1H
• InChIKey: ZXWICPXOEHKXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(trifluoromethyl)cyclobutan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-1-(trifluoromethyl)cyclobutan-1-ol hydrochloride
• Synonyms: 3-amino-1-(trifluoromethyl)cyclobutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22392108
• PubChem SID: 164296214
• PubChem CID: 71756519

CALCULATED PROPERTIES

• Acid pKa: 11.2230625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.376709
• LogD (pH = 7.4): -2.644586
• Log P: -0.6009816
• Molar Refractivity: 28.653 cm^3
• Polarizability: 10.979542 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.127

Product Information

• Purity: 95%