3-fluoro-4-(2-methoxyphenoxy)aniline

• ChemBase ID: 20436
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: O(c1c(cc(N)cc1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1F)N
• InChI: InChI=1S/C13H12FNO2/c1-16-12-4-2-3-5-13(12)17-11-7-6-9(15)8-10(11)14/h2-8H,15H2,1H3
• InChIKey: VGNXTTBOFQFYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-methoxyphenoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(2-methoxyphenoxy)aniline
• Synonyms: 3-Fluoro-4-(2-methoxyphenoxy)phenylamine; 3-fluoro-4-(2-methoxyphenoxy)aniline

Database IDs

• MDL Number: MFCD08687843
• PubChem SID: 160983743
• PubChem CID: 26190169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6267471
• LogD (pH = 7.4): 2.6296012
• Log P: 2.6296377
• Molar Refractivity: 63.6788 cm^3
• Polarizability: 23.97663 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.805

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%