{4-[(4-fluorophenyl)methoxy]phenyl}methanamine

• ChemBase ID: 30122
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: O(c1ccc(cc1)CN)Cc1ccc(F)cc1
• Canonical SMILES: NCc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C14H14FNO/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,9-10,16H2
• InChIKey: UAZWSEVTDFFCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluorophenyl)methoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[(4-fluorophenyl)methoxy]phenyl}methanamine
• Synonyms: 4-(4-Fluoro-benzyloxy)-benzylamine

Database IDs

• MDL Number: MFCD07391198
• PubChem SID: 160993429
• PubChem CID: 6486674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17955194
• LogD (pH = 7.4): 0.75826705
• Log P: 2.808518
• Molar Refractivity: 65.8236 cm^3
• Polarizability: 25.44702 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false