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126309-11-3 molecular structure
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3-(difluoromethyl)-2-oxopiperidine-3-carboxamide

ChemBase ID: 288126
Molecular Formular: C7H10F2N2O2
Molecular Mass: 192.1633064
Monoisotopic Mass: 192.07103401
SMILES and InChIs

SMILES:
O=C(C1(C(F)F)C(=O)NCCC1)N
Canonical SMILES:
FC(C1(CCCNC1=O)C(=O)N)F
InChI:
InChI=1S/C7H10F2N2O2/c8-4(9)7(5(10)12)2-1-3-11-6(7)13/h4H,1-3H2,(H2,10,12)(H,11,13)
InChIKey:
NBGSVZPNDIXPOT-UHFFFAOYSA-N

Cite this record

CBID:288126 http://www.chembase.cn/molecule-288126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(difluoromethyl)-2-oxopiperidine-3-carboxamide
IUPAC Traditional name
3-(difluoromethyl)-2-oxopiperidine-3-carboxamide
Synonyms
3-(Difluoromethyl)-2-oxopiperidine-3-carboxamide
CAS Number
126309-11-3
PubChem SID
180673657
PubChem CID
14495362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD167531 Please log in.
Data Source Data ID
PubChem 14495362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.018675  H Acceptors
H Donor LogD (pH = 5.5) -0.7756246 
LogD (pH = 7.4) -0.7757129  Log P -0.77562344 
Molar Refractivity 39.5166 cm3 Polarizability 15.1084585 Å3
Polar Surface Area 72.19 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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