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1182349-50-3 molecular structure
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2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one; oxalic acid

ChemBase ID: 63667
Molecular Formular: C9H12F3NO5
Molecular Mass: 271.1904896
Monoisotopic Mass: 271.06675715
SMILES and InChIs

SMILES:
C(=O)(O)C(=O)O.N1CCC(C(=O)C(F)(F)F)CC1
Canonical SMILES:
O=C(C(F)(F)F)C1CCNCC1.OC(=O)C(=O)O
InChI:
InChI=1S/C7H10F3NO.C2H2O4/c8-7(9,10)6(12)5-1-3-11-4-2-5;3-1(4)2(5)6/h5,11H,1-4H2;(H,3,4)(H,5,6)
InChIKey:
SFLZFXILEQHZIV-UHFFFAOYSA-N

Cite this record

CBID:63667 http://www.chembase.cn/molecule-63667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one; oxalic acid
IUPAC Traditional name
2,2,2-trifluoro-1-(piperidin-4-yl)ethanone; oxalic acid
Synonyms
2,2,2-Trifluoro-1-(piperidin-4-yl)ethanone oxalate
4-(Trifluoroacetyl)piperidine ethane-1,2-dioate
1-(Piperidin-4-yl)-2,2,2-trifluoroethan-1-one oxalate
4-(Trifluoroacetyl)piperidine oxalate
CAS Number
1182349-50-3
MDL Number
MFCD11501649
PubChem SID
162029406
PubChem CID
49759202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49759202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.07487  H Acceptors
H Donor LogD (pH = 5.5) -1.8798945 
LogD (pH = 7.4) -1.2254989  Log P 1.3421863 
Molar Refractivity 37.6366 cm3 Polarizability 13.995296 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/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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