4-(cyclopropylmethoxy)-2-fluoroaniline hydrochloride

• ChemBase ID: 276544
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1(cc(OCC2CC2)ccc1N)F.Cl
• Canonical SMILES: Nc1ccc(cc1F)OCC1CC1.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-9-5-8(3-4-10(9)12)13-6-7-1-2-7;/h3-5,7H,1-2,6,12H2;1H
• InChIKey: DJTJHYVZDMONHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)-2-fluoroaniline hydrochloride
• IUPAC Traditional name: 4-(cyclopropylmethoxy)-2-fluoroaniline hydrochloride
• Synonyms: 4-(cyclopropylmethoxy)-2-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD19382218
• PubChem SID: 164332454
• PubChem CID: 54594231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.907787
• LogD (pH = 7.4): 1.9099008
• Log P: 1.9099278
• Molar Refractivity: 49.38 cm^3
• Polarizability: 18.454762 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%