(2-{[(4-fluorophenyl)amino]methyl}phenyl)methanol hydrochloride

• ChemBase ID: 11349
• Molecular Formular: C14H15ClFNO
• Molecular Mass: 267.7264032
• Monoisotopic Mass: 267.08262001
• SMILES: N(Cc1c(CO)cccc1)c1ccc(F)cc1.Cl
• Canonical SMILES: OCc1ccccc1CNc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H14FNO.ClH/c15-13-5-7-14(8-6-13)16-9-11-3-1-2-4-12(11)10-17;/h1-8,16-17H,9-10H2;1H
• InChIKey: QRGDACHYHITYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-fluorophenyl)amino]methyl}phenyl)methanol hydrochloride
• IUPAC Traditional name: (2-{[(4-fluorophenyl)amino]methyl}phenyl)methanol hydrochloride
• Synonyms: {2-[(4-Fluoro-phenylamino)-methyl]-phenyl}-methanol hydrochloride

Database IDs

• MDL Number: MFCD03130910
• PubChem SID: 160974656
• PubChem CID: 16641243

CALCULATED PROPERTIES

• Acid pKa: 14.945898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5327063
• LogD (pH = 7.4): 2.5456812
• Log P: 2.5458493
• Molar Refractivity: 67.8967 cm^3
• Polarizability: 25.004133 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false