Home > Compound List > Compound details
85730-36-5 molecular structure
click picture or here to close

2-chloro-6-(trifluoromethyl)pyrimidin-4-amine

ChemBase ID: 69110
Molecular Formular: C5H3ClF3N3
Molecular Mass: 197.5456296
Monoisotopic Mass: 196.99675945
SMILES and InChIs

SMILES:
c1(nc(cc(n1)C(F)(F)F)N)Cl
Canonical SMILES:
Nc1nc(Cl)nc(c1)C(F)(F)F
InChI:
InChI=1S/C5H3ClF3N3/c6-4-11-2(5(7,8)9)1-3(10)12-4/h1H,(H2,10,11,12)
InChIKey:
XPOXHSQGNDLFPT-UHFFFAOYSA-N

Cite this record

CBID:69110 http://www.chembase.cn/molecule-69110.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
IUPAC Traditional name
2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
Synonyms
2-Chloro-6-(trifluoromethyl)pyrimidin-4-amine
CAS Number
85730-36-5
MDL Number
MFCD11558917
PubChem SID
162034839
PubChem CID
13086908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13086908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9875149  LogD (pH = 7.4) 1.9875162 
Log P 1.9875162  Molar Refractivity 38.8365 cm3
Polarizability 13.287436 Å3 Polar Surface Area 51.8 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

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