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945023-32-5 molecular structure
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1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine

ChemBase ID: 308765
Molecular Formular: C9H8F3N3
Molecular Mass: 215.1751296
Monoisotopic Mass: 215.06703193
SMILES and InChIs

SMILES:
c1(nc2c(n1C)ccc(C(F)(F)F)c2)N
Canonical SMILES:
Cn1c(N)nc2c1ccc(c2)C(F)(F)F
InChI:
InChI=1S/C9H8F3N3/c1-15-7-3-2-5(9(10,11)12)4-6(7)14-8(15)13/h2-4H,1H3,(H2,13,14)
InChIKey:
VXSGTALQLNJNNE-UHFFFAOYSA-N

Cite this record

CBID:308765 http://www.chembase.cn/molecule-308765.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-amine
IUPAC Traditional name
1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-amine
Synonyms
1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-amine
CAS Number
945023-32-5
MDL Number
MFCD12197691

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8439343  LogD (pH = 7.4) 1.7374073 
Log P 2.2163527  Molar Refractivity 50.0126 cm3
Polarizability 18.62167 Å3 Polar Surface Area 43.84 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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