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4-[1-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-yl]pyrimidine

ChemBase ID: 470535
Molecular Formular: C13H18F3N3
Molecular Mass: 273.2973296
Monoisotopic Mass: 273.14528225
SMILES and InChIs

SMILES:
C(C(CN1CCC(c2ncncc2)CC1)C)(F)(F)F
Canonical SMILES:
CC(C(F)(F)F)CN1CCC(CC1)c1ccncn1
InChI:
InChI=1S/C13H18F3N3/c1-10(13(14,15)16)8-19-6-3-11(4-7-19)12-2-5-17-9-18-12/h2,5,9-11H,3-4,6-8H2,1H3
InChIKey:
DNILYHFGYMBXEI-UHFFFAOYSA-N

Cite this record

CBID:470535 http://www.chembase.cn/molecule-470535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-yl]pyrimidine
IUPAC Traditional name
4-[1-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-yl]pyrimidine
Synonyms
4-[1-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-yl]pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33970926 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.6038267  LogD (pH = 7.4) 1.1875913 
Log P 2.0773242  Molar Refractivity 67.5652 cm3
Polarizability 25.086302 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -1.36 
Polar Surface Area 29.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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