2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one

• ChemBase ID: 233649
• Molecular Formular: C16H16ClF2NO2
• Molecular Mass: 327.7535464
• Monoisotopic Mass: 327.08376288
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)F)cc1)C)C(=O)C(Cl)C
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(C)cc(c1C)C(=O)C(Cl)C)F
• InChI: InChI=1S/C16H16ClF2NO2/c1-9-8-14(15(21)10(2)17)11(3)20(9)12-4-6-13(7-5-12)22-16(18)19/h4-8,10,16H,1-3H3
• InChIKey: DJCARZPPCAKQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one
• IUPAC Traditional name: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl}propan-1-one
• Synonyms: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one

Database IDs

• MDL Number: MFCD04617321
• PubChem SID: 164289559
• PubChem CID: 3478467

CALCULATED PROPERTIES

• Acid pKa: 15.698397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6294
• LogD (pH = 7.4): 3.6294
• Log P: 3.6294
• Molar Refractivity: 92.2318 cm^3
• Polarizability: 31.22813 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.832

Product Information

• Purity: 95%