3-fluoro-4-[(2-methylpentyl)oxy]aniline

• ChemBase ID: 20424
• Molecular Formular: C12H18FNO
• Molecular Mass: 211.2758232
• Monoisotopic Mass: 211.13724242
• SMILES: c1(cc(N)ccc1OCC(CCC)C)F
• Canonical SMILES: CCCC(COc1ccc(cc1F)N)C
• InChI: InChI=1S/C12H18FNO/c1-3-4-9(2)8-15-12-6-5-10(14)7-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
• InChIKey: WCQYYQVHZVUANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[(2-methylpentyl)oxy]aniline
• IUPAC Traditional name: 3-fluoro-4-[(2-methylpentyl)oxy]aniline
• Synonyms: 3-Fluoro-4-[(2-methylpentyl)oxy]aniline

Database IDs

• MDL Number: MFCD08687855
• PubChem SID: 160983731
• PubChem CID: 45075286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2449434
• LogD (pH = 7.4): 3.2625616
• Log P: 3.2627912
• Molar Refractivity: 60.3842 cm^3
• Polarizability: 22.846333 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false