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1427195-26-3 molecular structure
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4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile

ChemBase ID: 797932
Molecular Formular: C8H8FN3
Molecular Mass: 165.1676232
Monoisotopic Mass: 165.07022549
SMILES and InChIs

SMILES:
c1(c(ncnc1)C(C)(C)F)C#N
Canonical SMILES:
N#Cc1cncnc1C(F)(C)C
InChI:
InChI=1S/C8H8FN3/c1-8(2,9)7-6(3-10)4-11-5-12-7/h4-5H,1-2H3
InChIKey:
UPWCPAJBQKHINB-UHFFFAOYSA-N

Cite this record

CBID:797932 http://www.chembase.cn/molecule-797932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile
IUPAC Traditional name
4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile
Synonyms
4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile
CAS Number
1427195-26-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10065 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10065 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) 1.1125757  LogD (pH = 7.4) 1.1125757 
Log P 1.1125757  Molar Refractivity 42.2527 cm3
Polarizability 15.63801 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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