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708-34-9 molecular structure
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1-ethyl-5-fluoro-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 6855
Molecular Formular: C10H11FN2
Molecular Mass: 178.2061432
Monoisotopic Mass: 178.09062658
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc(n2CC)C)F
Canonical SMILES:
CCn1c(C)nc2c1ccc(c2)F
InChI:
InChI=1S/C10H11FN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3
InChIKey:
GNLDCZPLWNLTOY-UHFFFAOYSA-N

Cite this record

CBID:6855 http://www.chembase.cn/molecule-6855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-5-fluoro-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
1-ethyl-5-fluoro-2-methyl-1,3-benzodiazole
Synonyms
1-Ethyl-5-fluoro-2-methylbenzimidazole
1-Ethyl-5-fluoro-2-methylbenzimidazole 97%
CAS Number
708-34-9
MDL Number
MFCD00616944
PubChem SID
160970162
PubChem CID
2774377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4106815  LogD (pH = 7.4) 2.0810165 
Log P 2.1057546  Molar Refractivity 49.2709 cm3
Polarizability 19.65423 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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