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MFCD00122710 molecular structure
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1-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]formamide

ChemBase ID: 40734
Molecular Formular: C9H8F3N3O2
Molecular Mass: 247.1739296
Monoisotopic Mass: 247.05686117
SMILES and InChIs

SMILES:
C(=O)(C(=O)Nc1cc(ccc1)C(F)(F)F)NN
Canonical SMILES:
NNC(=O)C(=O)Nc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H8F3N3O2/c10-9(11,12)5-2-1-3-6(4-5)14-7(16)8(17)15-13/h1-4H,13H2,(H,14,16)(H,15,17)
InChIKey:
SYUAHTBYNDCTOK-UHFFFAOYSA-N

Cite this record

CBID:40734 http://www.chembase.cn/molecule-40734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]formamide
IUPAC Traditional name
1-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]formamide
Synonyms
2-Hydrazino-2-oxo-N-3-(trifluoromethyl)phenyl]acetamide
Oxalic monohydrazide mono(3-trifluoromethyl)anilide
2-hydrazino-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
2-Hydrazino-2-oxo-N-[3-(trifluoromethyl)phenyl]-acetamide
MDL Number
MFCD00122710
PubChem SID
162045497
PubChem CID
2775081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.417647  H Acceptors
H Donor LogD (pH = 5.5) 0.94427294 
LogD (pH = 7.4) 0.9098809  Log P 0.9449805 
Molar Refractivity 54.9959 cm3 Polarizability 19.235973 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201 °C expand Show data source
199-201°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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