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503146-12-1 molecular structure
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4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine

ChemBase ID: 804990
Molecular Formular: C9H11F3N4
Molecular Mass: 232.2056496
Monoisotopic Mass: 232.09358103
SMILES and InChIs

SMILES:
c1c(nc(nc1)C(F)(F)F)N1CCNCC1
Canonical SMILES:
FC(c1nccc(n1)N1CCNCC1)(F)F
InChI:
InChI=1S/C9H11F3N4/c10-9(11,12)8-14-2-1-7(15-8)16-5-3-13-4-6-16/h1-2,13H,3-6H2
InChIKey:
UWUUGUDKZFYSMF-UHFFFAOYSA-N

Cite this record

CBID:804990 http://www.chembase.cn/molecule-804990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
IUPAC Traditional name
4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
Synonyms
4-PIPERAZIN-1-YL-2-(TRIFLUOROMETHYL)PYRIMIDINE
CAS Number
503146-12-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22258 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22258 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.135304  LogD (pH = 7.4) 0.50580686 
Log P 1.8675971  Molar Refractivity 53.8544 cm3
Polarizability 19.098677 Å3 Polar Surface Area 41.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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