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1182349-49-0 molecular structure
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1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 64014
Molecular Formular: C14H16F3NO
Molecular Mass: 271.2781496
Monoisotopic Mass: 271.1183988
SMILES and InChIs

SMILES:
c1(CN2CCCC(C(=O)C(F)(F)F)C2)ccccc1
Canonical SMILES:
O=C(C(F)(F)F)C1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C14H16F3NO/c15-14(16,17)13(19)12-7-4-8-18(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKey:
GAYNMYZCQZOPDY-UHFFFAOYSA-N

Cite this record

CBID:64014 http://www.chembase.cn/molecule-64014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethanone
Synonyms
1-(1-Benzylpiperidin-3-yl)-2,2,2-trifluoroethanone
1-(1-Benzylpiperidin-3-yl)-2,2,2-trifluoroethan-1-one
1-Benzyl-3-(trifluoroacetyl)piperidine
CAS Number
1182349-49-0
MDL Number
MFCD18909669
PubChem SID
162029753
PubChem CID
66521737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66521737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.824952  H Acceptors
H Donor LogD (pH = 5.5) 1.5002126 
LogD (pH = 7.4) 3.1811483  Log P 3.605615 
Molar Refractivity 67.3899 cm3 Polarizability 25.147343 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/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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