5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane

C16H16ClF4N3O2 — CID 177324610

IUPAC5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
SMILESCC.CC.N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1F
InChIInChI=1S/C12H4ClF4N3O2.2C2H6/c13-6-1-5(3-18)8(14)7(2-6)22-9-10(12(15,16)17)19-4-20-11(9)21;2*1-2/h1-2,4H,(H,19,20,21);2*1-2H3
InChIKeyGOQCAQOQUVNDLS-UHFFFAOYSA-N
MW393.77 g/mol
LogP5.30
Rot. Bonds2

About 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane

5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane (PubChem CID 177324610) has the molecular formula C16H16ClF4N3O2 and a molecular weight of 393.77 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
PubChem CID177324610
Molecular FormulaC16H16ClF4N3O2
Molecular Weight393.77 g/mol
Exact Mass393.09
IUPAC Name5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
SMILESCC.CC.N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1F
InChIInChI=1S/C12H4ClF4N3O2.2C2H6/c13-6-1-5(3-18)8(14)7(2-6)22-9-10(12(15,16)17)19-4-20-11(9)21;2*1-2/h1-2,4H,(H,19,20,21);2*1-2H3
InChIKeyGOQCAQOQUVNDLS-UHFFFAOYSA-N
XLogP5.30
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.77
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 177324589
5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137067512
2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121037
5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 154942160
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
CID 175299096
5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
CID 155319866
3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile
CID 155320105
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786
3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 86578636
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane?
The IUPAC name of 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane (CID 177324610) is 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane.
What is the SMILES notation for 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane?
The canonical SMILES for 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane is CC.CC.N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane?
The InChIKey is GOQCAQOQUVNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF4N3O2.2C2H6/c13-6-1-5(3-18)8(14)7(2-6)22-9-10(12(15,16)17)19-4-20-11(9)21;2*1-2/h1-2,4H,(H,19,20,21);2*1-2H3.
What are the key properties of 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane?
5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane has a molecular weight of 393.77 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane is sourced from PubChem (CID 177324610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).