2-(cyclopropylmethoxy)-4-fluoroaniline hydrochloride

• ChemBase ID: 278410
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1(cc(ccc1N)F)OCC1CC1.Cl
• Canonical SMILES: Nc1ccc(cc1OCC1CC1)F.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-8-3-4-9(12)10(5-8)13-6-7-1-2-7;/h3-5,7H,1-2,6,12H2;1H
• InChIKey: YTDCLFAAUWMVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982566
• PubChem SID: 164334320
• PubChem CID: 53536983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8999825
• LogD (pH = 7.4): 1.9098011
• Log P: 1.9099278
• Molar Refractivity: 49.38 cm^3
• Polarizability: 18.45563 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%