Home > Compound List > Compound details
158062-71-6 molecular structure
click picture or here to close

6-(trifluoromethyl)pyridine-3-carboxamide

ChemBase ID: 10084
Molecular Formular: C7H5F3N2O
Molecular Mass: 190.1226096
Monoisotopic Mass: 190.03539745
SMILES and InChIs

SMILES:
c1cc(ncc1C(=O)N)C(F)(F)F
Canonical SMILES:
NC(=O)c1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C7H5F3N2O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
InChIKey:
RIKJKWNZUSPCCM-UHFFFAOYSA-N

Cite this record

CBID:10084 http://www.chembase.cn/molecule-10084.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)pyridine-3-carboxamide
IUPAC Traditional name
6-(trifluoromethyl)pyridine-3-carboxamide
Synonyms
6-(trifluoromethyl)pyridine-3-carboxamide
6-(Trifluoromethyl)nicotinamide
6-(Trifluoromethyl)nicotinamide 99%
CAS Number
158062-71-6
386715-35-1
MDL Number
MFCD01862646
PubChem SID
160973391
PubChem CID
2777545

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.209723  H Acceptors
H Donor LogD (pH = 5.5) 0.8699114 
LogD (pH = 7.4) 0.8699131  Log P 0.8699125 
Molar Refractivity 38.5812 cm3 Polarizability 13.710991 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187 °C expand Show data source
185-187°C expand Show data source
187 - 189°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
0.762 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle