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84941-16-2 molecular structure
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1-(difluoromethyl)-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 243035
Molecular Formular: C9H8F2N2
Molecular Mass: 182.1700264
Monoisotopic Mass: 182.06555471
SMILES and InChIs

SMILES:
n1(c(nc2c1cccc2)C)C(F)F
Canonical SMILES:
FC(n1c(C)nc2c1cccc2)F
InChI:
InChI=1S/C9H8F2N2/c1-6-12-7-4-2-3-5-8(7)13(6)9(10)11/h2-5,9H,1H3
InChIKey:
AJRUWLNEYCWDTC-UHFFFAOYSA-N

Cite this record

CBID:243035 http://www.chembase.cn/molecule-243035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethyl)-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
1-(difluoromethyl)-2-methyl-1,3-benzodiazole
Synonyms
1-(difluoromethyl)-2-methyl-1H-benzimidazole
CAS Number
84941-16-2
MDL Number
MFCD01831033
PubChem SID
164298945
PubChem CID
722124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11720 external link Add to cart Please log in.
Data Source Data ID
PubChem 722124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1547644  LogD (pH = 7.4) 2.5250573 
Log P 2.533003  Molar Refractivity 44.3148 cm3
Polarizability 17.650354 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.146 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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