3,3,3-trifluoro-2-(morpholin-4-yl)propan-1-amine dihydrochloride

• ChemBase ID: 274782
• Molecular Formular: C7H15Cl2F3N2O
• Molecular Mass: 271.1080096
• Monoisotopic Mass: 270.05135313
• SMILES: C(C(N1CCOCC1)CN)(F)(F)F.Cl.Cl
• Canonical SMILES: NCC(C(F)(F)F)N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C7H13F3N2O.2ClH/c8-7(9,10)6(5-11)12-1-3-13-4-2-12;;/h6H,1-5,11H2;2*1H
• InChIKey: KJQIRAUFGQTMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(morpholin-4-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3,3,3-trifluoro-2-(morpholin-4-yl)propan-1-amine dihydrochloride
• Synonyms: 3,3,3-trifluoro-2-(morpholin-4-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18838976
• PubChem SID: 164330692
• PubChem CID: 54593364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7428715
• LogD (pH = 7.4): -1.5143389
• Log P: 0.1895485
• Molar Refractivity: 42.1327 cm^3
• Polarizability: 16.086893 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%