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1189653-33-5 molecular structure
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4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride

ChemBase ID: 66590
Molecular Formular: C11H14ClFN2O3
Molecular Mass: 276.6918632
Monoisotopic Mass: 276.06769822
SMILES and InChIs

SMILES:
N1CCC(CC1)Oc1c(cc(cc1)[N+](=O)[O-])F.Cl
Canonical SMILES:
Fc1cc(ccc1OC1CCNCC1)[N+](=O)[O-].Cl
InChI:
InChI=1S/C11H13FN2O3.ClH/c12-10-7-8(14(15)16)1-2-11(10)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
InChIKey:
SZNGUCUIIZZAEV-UHFFFAOYSA-N

Cite this record

CBID:66590 http://www.chembase.cn/molecule-66590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride
IUPAC Traditional name
4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride
Synonyms
4-(2-Fluoro-4-nitrophenoxy)piperidine hydrochloride
4-(2-Fluoro-4-nitrophenoxy)-piperidine hydrochloride
CAS Number
1189653-33-5
MDL Number
MFCD08448693
PubChem SID
162032327
PubChem CID
45036928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6653798  LogD (pH = 7.4) -0.82105994 
Log P 1.5420189  Molar Refractivity 59.2145 cm3
Polarizability 22.631687 Å3 Polar Surface Area 64.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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