3-[bis(2-chloroethyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 83625
• Molecular Formular: C13H14Cl3NO
• Molecular Mass: 306.61536
• Monoisotopic Mass: 305.01409711
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/N(CCCl)CCCl
• Canonical SMILES: ClCCN(/C=C/C(=O)c1ccc(cc1)Cl)CCCl
• InChI: InChI=1S/C13H14Cl3NO/c14-6-9-17(10-7-15)8-5-13(18)11-1-3-12(16)4-2-11/h1-5,8H,6-7,9-10H2
• InChIKey: XLDSRWXFVRHRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-chloroethyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[bis(2-chloroethyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 1-(4-Chlorophenyl)-3-[di(2-chloroethyl)amino]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102922
• PubChem SID: 162070742
• PubChem CID: 5372559

CALCULATED PROPERTIES

• Acid pKa: 17.326546
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8055825
• LogD (pH = 7.4): 3.808212
• Log P: 3.8082457
• Molar Refractivity: 78.3044 cm^3
• Polarizability: 29.728096 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant