2-amino-1-(2,6-difluorophenyl)butan-1-ol hydrochloride

• ChemBase ID: 284415
• Molecular Formular: C10H14ClF2NO
• Molecular Mass: 237.6740664
• Monoisotopic Mass: 237.07319819
• SMILES: c1(C(C(N)CC)O)c(F)cccc1F.Cl
• Canonical SMILES: CCC(C(c1c(F)cccc1F)O)N.Cl
• InChI: InChI=1S/C10H13F2NO.ClH/c1-2-8(13)10(14)9-6(11)4-3-5-7(9)12;/h3-5,8,10,14H,2,13H2,1H3;1H
• InChIKey: KAWSSVIQOKBTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,6-difluorophenyl)butan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,6-difluorophenyl)butan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2,6-difluorophenyl)butan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731114
• PubChem SID: 180669946
• PubChem CID: 56828032

CALCULATED PROPERTIES

• Acid pKa: 13.195272
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2565097
• LogD (pH = 7.4): -0.09523442
• Log P: 1.6931806
• Molar Refractivity: 49.8695 cm^3
• Polarizability: 19.21759 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%