3,5-difluoro-N-(2-methylpropyl)aniline hydrochloride

• ChemBase ID: 264419
• Molecular Formular: C10H14ClF2N
• Molecular Mass: 221.6746664
• Monoisotopic Mass: 221.07828357
• SMILES: c1(cc(cc(c1)F)F)NCC(C)C.Cl
• Canonical SMILES: CC(CNc1cc(F)cc(c1)F)C.Cl
• InChI: InChI=1S/C10H13F2N.ClH/c1-7(2)6-13-10-4-8(11)3-9(12)5-10;/h3-5,7,13H,6H2,1-2H3;1H
• InChIKey: KKHLQQYJBXRPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-N-(2-methylpropyl)aniline hydrochloride
• IUPAC Traditional name: 3,5-difluoro-N-(2-methylpropyl)aniline hydrochloride
• Synonyms: 3,5-difluoro-N-(2-methylpropyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD13368216
• PubChem SID: 164320329
• PubChem CID: 47002202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9706151
• LogD (pH = 7.4): 2.9756663
• Log P: 2.975731
• Molar Refractivity: 50.4288 cm^3
• Polarizability: 18.186417 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%