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304685-89-0 molecular structure
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2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

ChemBase ID: 16736
Molecular Formular: C14H13ClFNO
Molecular Mass: 265.7105232
Monoisotopic Mass: 265.06696994
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)F)c(c(cc1C)C(=O)CCl)C
Canonical SMILES:
ClCC(=O)c1cc(n(c1C)c1ccc(cc1)F)C
InChI:
InChI=1S/C14H13ClFNO/c1-9-7-13(14(18)8-15)10(2)17(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3
InChIKey:
QNHMSVXIWDSTEP-UHFFFAOYSA-N

Cite this record

CBID:16736 http://www.chembase.cn/molecule-16736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
IUPAC Traditional name
2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Synonyms
2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone
2-Chloro-1-[1-(4-fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CAS Number
304685-89-0
MDL Number
MFCD01910944
PubChem SID
160980043
PubChem CID
1537098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1537098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.319803  H Acceptors
H Donor LogD (pH = 5.5) 2.6299 
LogD (pH = 7.4) 2.6299  Log P 2.6299 
Molar Refractivity 81.4822 cm3 Polarizability 27.05669 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Hydrophobicity(logP)
3.992 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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