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

• ChemBase ID: 277843
• Molecular Formular: C6H11ClF3NO
• Molecular Mass: 205.6058496
• Monoisotopic Mass: 205.04812632
• SMILES: C(C1(CC(CC1)N)O)(F)(F)F.Cl
• Canonical SMILES: NC1CCC(C1)(O)C(F)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO.ClH/c7-6(8,9)5(11)2-1-4(10)3-5;/h4,11H,1-3,10H2;1H
• InChIKey: TYTZANNWKOWQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982439
• PubChem SID: 164333753
• PubChem CID: 53621863

CALCULATED PROPERTIES

• Acid pKa: 11.245208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8716824
• LogD (pH = 7.4): -2.3559062
• Log P: -0.11626496
• Molar Refractivity: 33.2976 cm^3
• Polarizability: 12.738527 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%