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153881-54-0 molecular structure
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1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 17618
Molecular Formular: C13H12FNO
Molecular Mass: 217.2388832
Monoisotopic Mass: 217.09029223
SMILES and InChIs

SMILES:
n1(c2c(cccc2)F)c(c(cc1C)C=O)C
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccccc1F)C
InChI:
InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKey:
AWMIXYYZKHFFFW-UHFFFAOYSA-N

Cite this record

CBID:17618 http://www.chembase.cn/molecule-17618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-(2-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
153881-54-0
MDL Number
MFCD02611665
PubChem SID
160980925
PubChem CID
818778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1890914  LogD (pH = 7.4) 3.1890914 
Log P 3.1890914  Molar Refractivity 72.9102 cm3
Polarizability 23.387594 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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