ethyl[(3-fluoro-4-methoxyphenyl)methyl]amine

• ChemBase ID: 246759
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(c(ccc(c1)CNCC)OC)F
• Canonical SMILES: CCNCc1ccc(c(c1)F)OC
• InChI: InChI=1S/C10H14FNO/c1-3-12-7-8-4-5-10(13-2)9(11)6-8/h4-6,12H,3,7H2,1-2H3
• InChIKey: YUQKHUYWHKNITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(3-fluoro-4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: ethyl[(3-fluoro-4-methoxyphenyl)methyl]amine
• Synonyms: N-(3-fluoro-4-methoxybenzyl)ethanamine

Database IDs

• MDL Number: MFCD06655347
• PubChem SID: 164302669
• PubChem CID: 4961967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.283959
• LogD (pH = 7.4): -0.11510154
• Log P: 1.8734332
• Molar Refractivity: 50.7342 cm^3
• Polarizability: 19.546251 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%