[2-fluoro-5-(3-methoxyphenyl)phenyl]methanamine hydrochloride

• ChemBase ID: 19487
• Molecular Formular: C14H15ClFNO
• Molecular Mass: 267.7264032
• Monoisotopic Mass: 267.08262001
• SMILES: c1cc(c2cc(OC)ccc2)cc(c1F)CN.Cl
• Canonical SMILES: COc1cccc(c1)c1ccc(c(c1)CN)F.Cl
• InChI: InChI=1S/C14H14FNO.ClH/c1-17-13-4-2-3-10(8-13)11-5-6-14(15)12(7-11)9-16;/h2-8H,9,16H2,1H3;1H
• InChIKey: GKEATGINHYFSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(3-methoxyphenyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-fluoro-5-(3-methoxyphenyl)phenyl]methanamine hydrochloride
• Synonyms: (4-Fluoro-3'-methoxy[1,1'-biphenyl]-3-yl)-methanamine hydrochloride

Database IDs

• MDL Number: MFCD12026491
• PubChem SID: 160982794
• PubChem CID: 46735554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16363597
• LogD (pH = 7.4): 1.1749047
• Log P: 2.7312703
• Molar Refractivity: 66.3472 cm^3
• Polarizability: 26.82231 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false