3-fluoro-4-methoxy-N-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 267460
• Molecular Formular: C10H15ClFNO
• Molecular Mass: 219.6836032
• Monoisotopic Mass: 219.08262001
• SMILES: c1(cc(NC(C)C)ccc1OC)F.Cl
• Canonical SMILES: COc1ccc(cc1F)NC(C)C.Cl
• InChI: InChI=1S/C10H14FNO.ClH/c1-7(2)12-8-4-5-10(13-3)9(11)6-8;/h4-7,12H,1-3H3;1H
• InChIKey: FSZTVQUEOZJFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxy-N-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-fluoro-N-isopropyl-4-methoxyaniline hydrochloride
• Synonyms: 3-fluoro-4-methoxy-N-(propan-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16547573
• PubChem SID: 164323370
• PubChem CID: 47003029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9491848
• LogD (pH = 7.4): 2.2000763
• Log P: 2.2044375
• Molar Refractivity: 52.0988 cm^3
• Polarizability: 19.17152 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%