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1019443-66-3 molecular structure
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2-[3-(trifluoromethyl)phenoxymethyl]piperidine

ChemBase ID: 290120
Molecular Formular: C13H16F3NO
Molecular Mass: 259.2674496
Monoisotopic Mass: 259.1183988
SMILES and InChIs

SMILES:
FC(c1cc(OCC2NCCCC2)ccc1)(F)F
Canonical SMILES:
FC(c1cccc(c1)OCC1CCCCN1)(F)F
InChI:
InChI=1S/C13H16F3NO/c14-13(15,16)10-4-3-6-12(8-10)18-9-11-5-1-2-7-17-11/h3-4,6,8,11,17H,1-2,5,7,9H2
InChIKey:
WMPHKVGGCCEZHM-UHFFFAOYSA-N

Cite this record

CBID:290120 http://www.chembase.cn/molecule-290120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(trifluoromethyl)phenoxymethyl]piperidine
IUPAC Traditional name
2-[3-(trifluoromethyl)phenoxymethyl]piperidine
Synonyms
2-((3-(Trifluoromethyl)phenoxy)methyl)piperidine
CAS Number
1019443-66-3
PubChem SID
180675651
PubChem CID
43824855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227955 Please log in.
Data Source Data ID
PubChem 43824855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.058960684  LogD (pH = 7.4) 1.1134144 
Log P 3.239153  Molar Refractivity 63.0315 cm3
Polarizability 23.901783 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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