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28033-33-2 molecular structure
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4-[3-(trifluoromethyl)phenoxy]piperidine hydrochloride

ChemBase ID: 20962
Molecular Formular: C12H15ClF3NO
Molecular Mass: 281.7018096
Monoisotopic Mass: 281.07942645
SMILES and InChIs

SMILES:
Cl.c1c(cc(cc1)OC1CCNCC1)C(F)(F)F
Canonical SMILES:
FC(c1cccc(c1)OC1CCNCC1)(F)F.Cl
InChI:
InChI=1S/C12H14F3NO.ClH/c13-12(14,15)9-2-1-3-11(8-9)17-10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H
InChIKey:
UCMHLADZICGHSS-UHFFFAOYSA-N

Cite this record

CBID:20962 http://www.chembase.cn/molecule-20962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(trifluoromethyl)phenoxy]piperidine hydrochloride
IUPAC Traditional name
4-[3-(trifluoromethyl)phenoxy]piperidine hydrochloride
Synonyms
4-[3-(Trifluoromethyl)phenoxy]piperidine hydrochloride
CAS Number
28033-33-2
MDL Number
MFCD08544115
PubChem SID
160984269
PubChem CID
46735684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46735684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8702175  LogD (pH = 7.4) -0.025898894 
Log P 2.3371813  Molar Refractivity 58.6513 cm3
Polarizability 22.086561 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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