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179334-14-6 molecular structure
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1-[3-(trifluoromethyl)benzoyl]piperazine

ChemBase ID: 50265
Molecular Formular: C12H13F3N2O
Molecular Mass: 258.2396296
Monoisotopic Mass: 258.09799771
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
O=C(c1cccc(c1)C(F)(F)F)N1CCNCC1
InChI:
InChI=1S/C12H13F3N2O/c13-12(14,15)10-3-1-2-9(8-10)11(18)17-6-4-16-5-7-17/h1-3,8,16H,4-7H2
InChIKey:
DLUXDOKFRWDPBN-UHFFFAOYSA-N

Cite this record

CBID:50265 http://www.chembase.cn/molecule-50265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)benzoyl]piperazine
IUPAC Traditional name
1-[3-(trifluoromethyl)benzoyl]piperazine
Synonyms
1-Piperazinyl[3-(trifluoromethyl)phenyl]methanone
1-{[3-(trifluoromethyl)phenyl]carbonyl}piperazine
CAS Number
179334-14-6
MDL Number
MFCD08442510
PubChem SID
162055028
PubChem CID
16769329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16769329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.660853  LogD (pH = 7.4) 1.0530373 
Log P 1.6131583  Molar Refractivity 61.6589 cm3
Polarizability 22.475111 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.773 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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