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2-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethoxy)ethan-1-ol

ChemBase ID: 470662
Molecular Formular: C9H12F3N3O2
Molecular Mass: 251.2056896
Monoisotopic Mass: 251.0881613
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)nccc1NCCOCCO
Canonical SMILES:
OCCOCCNc1ccnc(n1)C(F)(F)F
InChI:
InChI=1S/C9H12F3N3O2/c10-9(11,12)8-14-2-1-7(15-8)13-3-5-17-6-4-16/h1-2,16H,3-6H2,(H,13,14,15)
InChIKey:
OYSKELGZDJNDLX-UHFFFAOYSA-N

Cite this record

CBID:470662 http://www.chembase.cn/molecule-470662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethoxy)ethan-1-ol
IUPAC Traditional name
2-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethoxy)ethanol
Synonyms
2-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethoxy)ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33992639 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)
Acid pKa 15.121005  H Acceptors
H Donor LogD (pH = 5.5) 0.99135363 
LogD (pH = 7.4) 0.99140805  Log P 0.99140877 
Molar Refractivity 56.2 cm3 Polarizability 19.782185 Å3
Polar Surface Area 67.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.03  LOG S -0.42 
Polar Surface Area 67.27 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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