N-[(3-fluorophenyl)methyl]-3-methoxyaniline

• ChemBase ID: 299345
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: Fc1cc(CNc2cc(ccc2)OC)ccc1
• Canonical SMILES: COc1cccc(c1)NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO/c1-17-14-7-3-6-13(9-14)16-10-11-4-2-5-12(15)8-11/h2-9,16H,10H2,1H3
• InChIKey: CXERNPQLJFDNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-3-methoxyaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-3-methoxyaniline
• Synonyms: N-(3-Fluorobenzyl)-3-methoxyaniline

Database IDs

• CAS Number: 1021114-31-7
• MDL Number: MFCD11147062
• PubChem SID: 180684876
• PubChem CID: 28489141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1514745
• LogD (pH = 7.4): 3.1554766
• Log P: 3.1555278
• Molar Refractivity: 67.544 cm^3
• Polarizability: 25.066431 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%