3-amino-2-[(2,5-difluorophenyl)methyl]propan-1-ol

• ChemBase ID: 284055
• Molecular Formular: C10H13F2NO
• Molecular Mass: 201.2131264
• Monoisotopic Mass: 201.09652048
• SMILES: c1(c(ccc(c1)F)F)CC(CN)CO
• Canonical SMILES: NCC(Cc1cc(F)ccc1F)CO
• InChI: InChI=1S/C10H13F2NO/c11-9-1-2-10(12)8(4-9)3-7(5-13)6-14/h1-2,4,7,14H,3,5-6,13H2
• InChIKey: IQMMHOQEGBMMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2,5-difluorophenyl)methyl]propan-1-ol
• IUPAC Traditional name: 3-amino-2-[(2,5-difluorophenyl)methyl]propan-1-ol
• Synonyms: 3-amino-2-[(2,5-difluorophenyl)methyl]propan-1-ol

Database IDs

• MDL Number: MFCD11639648
• PubChem SID: 180669586
• PubChem CID: 43312537

CALCULATED PROPERTIES

• Acid pKa: 15.421068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9165452
• LogD (pH = 7.4): -1.134583
• Log P: 1.0874989
• Molar Refractivity: 50.6217 cm^3
• Polarizability: 19.153408 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%