3-fluoro-4-(3-methylbutoxy)aniline

• ChemBase ID: 20415
• Molecular Formular: C11H16FNO
• Molecular Mass: 197.2492432
• Monoisotopic Mass: 197.12159236
• SMILES: c1(cc(N)ccc1OCCC(C)C)F
• Canonical SMILES: CC(CCOc1ccc(cc1F)N)C
• InChI: InChI=1S/C11H16FNO/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3
• InChIKey: KPCZLDDAWGKIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(3-methylbutoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(3-methylbutoxy)aniline
• Synonyms: 3-Fluoro-4-(isopentyloxy)aniline

Database IDs

• MDL Number: MFCD08687823
• PubChem SID: 160983722
• PubChem CID: 26190131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7207956
• LogD (pH = 7.4): 2.740018
• Log P: 2.7402687
• Molar Refractivity: 55.8602 cm^3
• Polarizability: 21.008577 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false