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2250-53-5 molecular structure
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5-(trifluoromethyl)-1H-indazol-3-amine

ChemBase ID: 39898
Molecular Formular: C8H6F3N3
Molecular Mass: 201.1485496
Monoisotopic Mass: 201.05138187
SMILES and InChIs

SMILES:
c12c(n[nH]c2ccc(c1)C(F)(F)F)N
Canonical SMILES:
FC(c1ccc2c(c1)c(N)n[nH]2)(F)F
InChI:
InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H3,12,13,14)
InChIKey:
ZXZTZRVCWTWKCH-UHFFFAOYSA-N

Cite this record

CBID:39898 http://www.chembase.cn/molecule-39898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-1H-indazol-3-amine
IUPAC Traditional name
5-(trifluoromethyl)-1H-indazol-3-amine
Synonyms
5-(Trifluoromethyl)-1H-indazol-3-amine
5-(Trifluoromethyl)-1H-indazol-3-amine
3-Amino-5-(trifluoromethyl)-1H-indazole 95%
CAS Number
2250-53-5
MDL Number
MFCD01719740
PubChem SID
161003205
PubChem CID
16736

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.233039  H Acceptors
H Donor LogD (pH = 5.5) 1.9385387 
LogD (pH = 7.4) 1.9396733  Log P 1.9396877 
Molar Refractivity 47.0607 cm3 Polarizability 16.881336 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 118 °C expand Show data source
114-118°C expand Show data source
Hydrophobicity(logP)
2.348 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source
95% expand Show data source
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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