1-[3-(difluoromethoxy)phenyl]ethane-1,2-diamine dihydrochloride

• ChemBase ID: 245876
• Molecular Formular: C9H14Cl2F2N2O
• Molecular Mass: 275.1230664
• Monoisotopic Mass: 274.04512488
• SMILES: C(Oc1cc(C(N)CN)ccc1)(F)F.Cl.Cl
• Canonical SMILES: NCC(c1cccc(c1)OC(F)F)N.Cl.Cl
• InChI: InChI=1S/C9H12F2N2O.2ClH/c10-9(11)14-7-3-1-2-6(4-7)8(13)5-12;;/h1-4,8-9H,5,12-13H2;2*1H
• InChIKey: MPXUUSVQLBIBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethoxy)phenyl]ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-[3-(difluoromethoxy)phenyl]ethane-1,2-diamine dihydrochloride
• Synonyms: 1-[3-(difluoromethoxy)phenyl]ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD23144169
• PubChem SID: 164301786
• PubChem CID: 71757819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8314252
• LogD (pH = 7.4): -0.6911549
• Log P: 1.1308845
• Molar Refractivity: 48.6235 cm^3
• Polarizability: 19.042131 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%