2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile

C19H10ClF4N3O3 — CID 156716091

IUPAC2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESCc1cccc(Cl)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C19H10ClF4N3O3/c1-9-3-2-4-11(20)17(9)30-14-6-13(12(21)5-10(14)8-25)27-16(28)7-15(19(22,23)24)26-18(27)29/h2-7H,1H3,(H,26,29)
InChIKeyOKSTUVIILUWJSQ-UHFFFAOYSA-N
MW439.75 g/mol
LogP4.31
Rot. Bonds3

About 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile

2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (PubChem CID 156716091) has the molecular formula C19H10ClF4N3O3 and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
PubChem CID156716091
Molecular FormulaC19H10ClF4N3O3
Molecular Weight439.75 g/mol
Exact Mass439.03
IUPAC Name2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESCc1cccc(Cl)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C19H10ClF4N3O3/c1-9-3-2-4-11(20)17(9)30-14-6-13(12(21)5-10(14)8-25)27-16(28)7-15(19(22,23)24)26-18(27)29/h2-7H,1H3,(H,26,29)
InChIKeyOKSTUVIILUWJSQ-UHFFFAOYSA-N
XLogP4.31
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (CID 156716091) is 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is Cc1cccc(Cl)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is OKSTUVIILUWJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N3O3/c1-9-3-2-4-11(20)17(9)30-14-6-13(12(21)5-10(14)8-25)27-16(28)7-15(19(22,23)24)26-18(27)29/h2-7H,1H3,(H,26,29).
What are the key properties of 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 439.75 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 156716091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).