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2803-00-1 molecular structure
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1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 296957
Molecular Formular: C13H15F3N2O
Molecular Mass: 272.2662096
Monoisotopic Mass: 272.11364777
SMILES and InChIs

SMILES:
c1ccc(cc1)CN1CCN(CC1)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)N1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey:
VZIHGMYACKUQQJ-UHFFFAOYSA-N

Cite this record

CBID:296957 http://www.chembase.cn/molecule-296957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethanone
Synonyms
4-Benzyl-1-(trifluoroacetyl)piperazine
4-苄基-1-(三氟乙酰基)哌嗪
CAS Number
2803-00-1
MDL Number
MFCD00438045
PubChem SID
180682488
PubChem CID
5216003

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5216003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4417359  LogD (pH = 7.4) 2.100782 
Log P 2.120985  Molar Refractivity 65.9322 cm3
Polarizability 24.498753 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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