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194350-88-4 molecular structure
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1-methylpiperazin-2-one; trifluoroacetic acid

ChemBase ID: 38157
Molecular Formular: C7H11F3N2O3
Molecular Mass: 228.1690496
Monoisotopic Mass: 228.07217688
SMILES and InChIs

SMILES:
C1CNCC(=O)N1C.O=C(O)C(F)(F)F
Canonical SMILES:
OC(=O)C(F)(F)F.O=C1CNCCN1C
InChI:
InChI=1S/C5H10N2O.C2HF3O2/c1-7-3-2-6-4-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3;(H,6,7)
InChIKey:
IGKQGGBDLSXHJP-UHFFFAOYSA-N

Cite this record

CBID:38157 http://www.chembase.cn/molecule-38157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylpiperazin-2-one; trifluoroacetic acid
IUPAC Traditional name
1-methylpiperazin-2-one; trifluoroacetic acid
Synonyms
1-Methylpiperazin-2-one trifluoroacetate
CAS Number
194350-88-4
MDL Number
MFCD12028459
PubChem SID
161001464
PubChem CID
46737077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
040977 external link Add to cart Please log in.
Data Source Data ID
PubChem 46737077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8026  LogD (pH = 7.4) -1.4073303 
Log P -1.2460105  Molar Refractivity 30.4246 cm3
Polarizability 11.95924 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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