Home > Compound List > Compound details
315710-83-9 molecular structure
click picture or here to close

2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

ChemBase ID: 113471
Molecular Formular: C14H12Cl2FNO
Molecular Mass: 300.1555832
Monoisotopic Mass: 299.02799759
SMILES and InChIs

SMILES:
n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)F)Cl
Canonical SMILES:
ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)Cl)F)C
InChI:
InChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKey:
XHERGMMKGRYSNC-UHFFFAOYSA-N

Cite this record

CBID:113471 http://www.chembase.cn/molecule-113471.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
IUPAC Traditional name
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Synonyms
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CAS Number
315710-83-9
MDL Number
MFCD02330379
PubChem SID
162098396
PubChem CID
705252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 705252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.31977  H Acceptors
H Donor LogD (pH = 5.5) 3.1479 
LogD (pH = 7.4) 3.1479  Log P 3.1479 
Molar Refractivity 86.287 cm3 Polarizability 28.995958 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Partition Coefficient
4.499 expand Show data source
Hydrophobicity(logP)
4.711 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle