2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile

C16H12F3N3O3 — CID 2989183

IUPAC2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCC#N
InChIInChI=1S/C16H12F3N3O3/c1-24-13-8-10(3-5-12(13)25-7-6-20)2-4-11-9-14(16(17,18)19)22-15(23)21-11/h2-5,8-9H,7H2,1H3,(H,21,22,23)
InChIKeyYTMMTBKEOLLTEN-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile

2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile (PubChem CID 2989183) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile
PubChem CID2989183
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCC#N
InChIInChI=1S/C16H12F3N3O3/c1-24-13-8-10(3-5-12(13)25-7-6-20)2-4-11-9-14(16(17,18)19)22-15(23)21-11/h2-5,8-9H,7H2,1H3,(H,21,22,23)
InChIKeyYTMMTBKEOLLTEN-UHFFFAOYSA-N
XLogP2.87
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile (CID 2989183) is 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile is COc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile?
The InChIKey is YTMMTBKEOLLTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-24-13-8-10(3-5-12(13)25-7-6-20)2-4-11-9-14(16(17,18)19)22-15(23)21-11/h2-5,8-9H,7H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile has a molecular weight of 351.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile is sourced from PubChem (CID 2989183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).