3-fluoro-4-(3-methoxypropoxy)aniline

• ChemBase ID: 20430
• Molecular Formular: C10H14FNO2
• Molecular Mass: 199.2220632
• Monoisotopic Mass: 199.10085691
• SMILES: c1(cc(N)ccc1OCCCOC)F
• Canonical SMILES: COCCCOc1ccc(cc1F)N
• InChI: InChI=1S/C10H14FNO2/c1-13-5-2-6-14-10-4-3-8(12)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3
• InChIKey: ZGBVQTNODCLSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(3-methoxypropoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(3-methoxypropoxy)aniline
• Synonyms: 3-Fluoro-4-(3-methoxypropoxy)phenylamine

Database IDs

• MDL Number: MFCD08687849
• PubChem SID: 160983737
• PubChem CID: 26190162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1283327
• LogD (pH = 7.4): 1.1421556
• Log P: 1.1423348
• Molar Refractivity: 53.3469 cm^3
• Polarizability: 19.898207 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false