3-benzyl-4-(difluoromethoxy)aniline hydrochloride

• ChemBase ID: 250893
• Molecular Formular: C14H14ClF2NO
• Molecular Mass: 285.7168664
• Monoisotopic Mass: 285.07319819
• SMILES: c1(c(OC(F)F)ccc(c1)N)Cc1ccccc1.Cl
• Canonical SMILES: FC(Oc1ccc(cc1Cc1ccccc1)N)F.Cl
• InChI: InChI=1S/C14H13F2NO.ClH/c15-14(16)18-13-7-6-12(17)9-11(13)8-10-4-2-1-3-5-10;/h1-7,9,14H,8,17H2;1H
• InChIKey: QVLZRNWEKCFCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(difluoromethoxy)aniline hydrochloride
• IUPAC Traditional name: 3-benzyl-4-(difluoromethoxy)aniline hydrochloride
• Synonyms: 3-benzyl-4-(difluoromethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD07692338
• PubChem SID: 164306803
• PubChem CID: 16271287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9412098
• LogD (pH = 7.4): 4.004333
• Log P: 4.005201
• Molar Refractivity: 66.9677 cm^3
• Polarizability: 24.751377 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.517

Product Information

• Purity: 95%
• Salt Data: HCl