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676533-51-0 molecular structure
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6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

ChemBase ID: 292845
Molecular Formular: C8H7F3N2O2
Molecular Mass: 220.1485896
Monoisotopic Mass: 220.04596213
SMILES and InChIs

SMILES:
O=C(N)c1cnc(OCC(F)(F)F)cc1
Canonical SMILES:
NC(=O)c1ccc(nc1)OCC(F)(F)F
InChI:
InChI=1S/C8H7F3N2O2/c9-8(10,11)4-15-6-2-1-5(3-13-6)7(12)14/h1-3H,4H2,(H2,12,14)
InChIKey:
MAPFIQNZBPLDIX-UHFFFAOYSA-N

Cite this record

CBID:292845 http://www.chembase.cn/molecule-292845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
IUPAC Traditional name
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
Synonyms
6-(2,2,2-Trifluoroethoxy)nicotinamide
CAS Number
676533-51-0
PubChem SID
180678376
PubChem CID
2727208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241716 Please log in.
Data Source Data ID
PubChem 2727208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.575662  H Acceptors
H Donor LogD (pH = 5.5) 0.9980716 
LogD (pH = 7.4) 0.9980961  Log P 0.99809617 
Molar Refractivity 45.2063 cm3 Polarizability 16.282793 Å3
Polar Surface Area 65.21 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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