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828241-99-2 molecular structure
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[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine

ChemBase ID: 33109
Molecular Formular: C10H10F3N3
Molecular Mass: 229.2017096
Monoisotopic Mass: 229.082682
SMILES and InChIs

SMILES:
n1c(n(c2c1cc(C(F)(F)F)cc2)C)CN
Canonical SMILES:
NCc1nc2c(n1C)ccc(c2)C(F)(F)F
InChI:
InChI=1S/C10H10F3N3/c1-16-8-3-2-6(10(11,12)13)4-7(8)15-9(16)5-14/h2-4H,5,14H2,1H3
InChIKey:
IDMFQDHIVDCRQN-UHFFFAOYSA-N

Cite this record

CBID:33109 http://www.chembase.cn/molecule-33109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine
IUPAC Traditional name
[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methanamine
Synonyms
[1-Methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methylamine
1-[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CAS Number
828241-99-2
MDL Number
MFCD07374335
PubChem SID
160996416
PubChem CID
16640614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.90010244  LogD (pH = 7.4) 0.78851426 
Log P 1.5599635  Molar Refractivity 53.6393 cm3
Polarizability 20.79326 Å3 Polar Surface Area 43.84 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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