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4314-35-6 molecular structure
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2,2,2-trifluoro-N'-hydroxyethanimidamide

ChemBase ID: 60390
Molecular Formular: C2H3F3N2O
Molecular Mass: 128.0532296
Monoisotopic Mass: 128.01974739
SMILES and InChIs

SMILES:
C(=N\O)(/C(F)(F)F)\N
Canonical SMILES:
O/N=C(/C(F)(F)F)\N
InChI:
InChI=1S/C2H3F3N2O/c3-2(4,5)1(6)7-8/h8H,(H2,6,7)
InChIKey:
VGZWTKRISQVBRG-UHFFFAOYSA-N

Cite this record

CBID:60390 http://www.chembase.cn/molecule-60390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N'-hydroxyethanimidamide
(Z)-2,2,2-trifluoro-N'-hydroxyethenimidamide
IUPAC Traditional name
2,2,2-trifluoro-N'-hydroxyethanimidamide
(Z)-2,2,2-trifluoro-N'-hydroxyethenimidamide
Synonyms
2,2,2-trifluoro-N'-hydroxyethanimidamide
(1Z)-2,2,2-Trifluoro-N'-hydroxyethanimidamide
CAS Number
4314-35-6
MDL Number
MFCD18447681
PubChem SID
162026131
PubChem CID
5357115

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.5267418  H Acceptors
H Donor LogD (pH = 5.5) -2.206622 
LogD (pH = 7.4) -2.2076979  Log P 0.16868676 
Molar Refractivity 19.4199 cm3 Polarizability 7.00697 Å3
Polar Surface Area 58.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.43976 expand Show data source
Hydrophobicity(logP)
0.148 expand Show data source
Storage Warning
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
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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