3-fluoro-4-propoxyaniline

• ChemBase ID: 20416
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(cc(N)ccc1OCCC)F
• Canonical SMILES: CCCOc1ccc(cc1F)N
• InChI: InChI=1S/C9H12FNO/c1-2-5-12-9-4-3-7(11)6-8(9)10/h3-4,6H,2,5,11H2,1H3
• InChIKey: NFCPCAIHYGSXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-propoxyaniline
• IUPAC Traditional name: 3-fluoro-4-propoxyaniline
• Synonyms: 3-Fluoro-4-propoxyaniline

Database IDs

• MDL Number: MFCD08687922
• PubChem SID: 160983723
• PubChem CID: 26190133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9923449
• LogD (pH = 7.4): 2.0084713
• Log P: 2.0086808
• Molar Refractivity: 46.7106 cm^3
• Polarizability: 17.33799 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false