2,2,2-trifluoro-1-(furan-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 237103
• Molecular Formular: C6H7ClF3NO
• Molecular Mass: 201.5740896
• Monoisotopic Mass: 201.01682619
• SMILES: C(C(c1occc1)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)c1ccco1.Cl
• InChI: InChI=1S/C6H6F3NO.ClH/c7-6(8,9)5(10)4-2-1-3-11-4;/h1-3,5H,10H2;1H
• InChIKey: DISUAXNVCVWUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(furan-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(furan-2-yl)ethanamine hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(furan-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22369890
• PubChem SID: 164293013
• PubChem CID: 71755860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1676842
• LogD (pH = 7.4): 1.1740426
• Log P: 1.1741242
• Molar Refractivity: 32.0426 cm^3
• Polarizability: 11.954439 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%