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330633-81-3 molecular structure
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2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

ChemBase ID: 41387
Molecular Formular: C13H16F3N3O3
Molecular Mass: 319.2796496
Monoisotopic Mass: 319.11437605
SMILES and InChIs

SMILES:
c1(c(N2CCN(CC2)CCO)ccc(c1)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:
InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
InChIKey:
CSQYNPKWTDSSNB-UHFFFAOYSA-N

Cite this record

CBID:41387 http://www.chembase.cn/molecule-41387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
Synonyms
1-(2-Hydroxyethyl)-4[2-nitro-4-(trifluoromethyl)phenyl]piperazine
2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino}ethan-1-ol 97%
2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}-1-ethanol
2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]-piperazino}-1-ethanol
CAS Number
330633-81-3
MDL Number
MFCD01173874
PubChem SID
162046150
PubChem CID
2775795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593097  H Acceptors
H Donor LogD (pH = 5.5) 0.5347187 
LogD (pH = 7.4) 1.9069955  Log P 2.05614 
Molar Refractivity 76.1274 cm3 Polarizability 27.096561 Å3
Polar Surface Area 72.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°C expand Show data source
Storage Warning
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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