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26974-09-4 molecular structure
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4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

ChemBase ID: 93507
Molecular Formular: C11H8F3N3
Molecular Mass: 239.1965296
Monoisotopic Mass: 239.06703193
SMILES and InChIs

SMILES:
n1c(nc(cc1C(F)(F)F)c1ccccc1)N
Canonical SMILES:
Nc1nc(cc(n1)c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)
InChIKey:
ZHXBPRJAAQLLMC-UHFFFAOYSA-N

Cite this record

CBID:93507 http://www.chembase.cn/molecule-93507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
IUPAC Traditional name
4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
Synonyms
2-Amino-4-phenyl-6-(trifluoromethyl)pyrimidine 97%
4-phenyl-6-(trifluoromethyl)-2-pyrimidinylamine
CAS Number
26974-09-4
MDL Number
MFCD00160461
PubChem SID
162080192
PubChem CID
617433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 617433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.066309  H Acceptors
H Donor LogD (pH = 5.5) 3.1959786 
LogD (pH = 7.4) 3.196365  Log P 3.1963701 
Molar Refractivity 57.7346 cm3 Polarizability 21.646772 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131-133°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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