Home > Compound List > Compound details
1196153-86-2 molecular structure
click picture or here to close

4-chloro-6-(trifluoromethyl)pyridin-3-amine

ChemBase ID: 52720
Molecular Formular: C6H4ClF3N2
Molecular Mass: 196.5575696
Monoisotopic Mass: 196.00151048
SMILES and InChIs

SMILES:
c1(cnc(cc1Cl)C(F)(F)F)N
Canonical SMILES:
Nc1cnc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C6H4ClF3N2/c7-3-1-5(6(8,9)10)12-2-4(3)11/h1-2H,11H2
InChIKey:
XKRQUYRYIFNHNV-UHFFFAOYSA-N

Cite this record

CBID:52720 http://www.chembase.cn/molecule-52720.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-(trifluoromethyl)pyridin-3-amine
IUPAC Traditional name
4-chloro-6-(trifluoromethyl)pyridin-3-amine
Synonyms
4-Chloro-6-(trifluoromethyl)pyridin-3-amine
CAS Number
1196153-86-2
MDL Number
MFCD11848353
PubChem SID
162057483
PubChem CID
49757950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49757950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7943839  LogD (pH = 7.4) 1.7943908 
Log P 1.7943909  Molar Refractivity 39.008 cm3
Polarizability 13.919635 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
98% 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