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885271-64-7 molecular structure
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5-(trifluoromethyl)-1H-indazole

ChemBase ID: 69691
Molecular Formular: C8H5F3N2
Molecular Mass: 186.1339096
Monoisotopic Mass: 186.04048283
SMILES and InChIs

SMILES:
[nH]1ncc2cc(ccc12)C(F)(F)F
Canonical SMILES:
FC(c1ccc2c(c1)cn[nH]2)(F)F
InChI:
InChI=1S/C8H5F3N2/c9-8(10,11)6-1-2-7-5(3-6)4-12-13-7/h1-4H,(H,12,13)
InChIKey:
WBHMPANPIGWXQV-UHFFFAOYSA-N

Cite this record

CBID:69691 http://www.chembase.cn/molecule-69691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-1H-indazole
IUPAC Traditional name
5-(trifluoromethyl)-1H-indazole
Synonyms
5-(Trifluoromethyl)-1H-indazole
CAS Number
885271-64-7
MDL Number
MFCD08234904
PubChem SID
162035417
PubChem CID
21409222

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.500217  H Acceptors
H Donor LogD (pH = 5.5) 2.174137 
LogD (pH = 7.4) 2.1741557  Log P 2.1741562 
Molar Refractivity 42.0468 cm3 Polarizability 15.713531 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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