N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline

• ChemBase ID: 271060
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: c12c(OCO1)ccc(c2)CNc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12FNO2/c15-11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)18-9-17-13/h1-7,16H,8-9H2
• InChIKey: UJLOFZRCJRQALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline
• Synonyms: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD00022957
• PubChem SID: 164326970
• PubChem CID: 2796595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.923007
• LogD (pH = 7.4): 2.936261
• Log P: 2.9364324
• Molar Refractivity: 66.8477 cm^3
• Polarizability: 25.031254 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%