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349643-97-6 molecular structure
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1-(4-fluorobenzoyl)-4-methylpiperidine

ChemBase ID: 299615
Molecular Formular: C13H16FNO
Molecular Mass: 221.2706432
Monoisotopic Mass: 221.12159236
SMILES and InChIs

SMILES:
CC1CCN(CC1)C(=O)c1ccc(cc1)F
Canonical SMILES:
CC1CCN(CC1)C(=O)c1ccc(cc1)F
InChI:
InChI=1S/C13H16FNO/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3
InChIKey:
BGUJLCDFPQKVRV-UHFFFAOYSA-N

Cite this record

CBID:299615 http://www.chembase.cn/molecule-299615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorobenzoyl)-4-methylpiperidine
IUPAC Traditional name
1-(4-fluorobenzoyl)-4-methylpiperidine
Synonyms
1-(4-Fluorobenzoyl)-4-methylpiperidine
CAS Number
349643-97-6
MDL Number
MFCD01214155
PubChem SID
180685146
PubChem CID
797389

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 797389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5513253  LogD (pH = 7.4) 2.5513253 
Log P 2.5513253  Molar Refractivity 61.8368 cm3
Polarizability 23.142466 Å3 Polar Surface Area 20.31 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
26-37-60 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-P501 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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