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

C18H8ClF4N3O3 — CID 15510186

IUPAC2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1Cl
InChIInChI=1S/C18H8ClF4N3O3/c19-10-3-1-2-4-13(10)29-14-6-12(11(20)5-9(14)8-24)26-16(27)7-15(18(21,22)23)25-17(26)28/h1-7H,(H,25,28)
InChIKeyIRYHCXRZBBQDRL-UHFFFAOYSA-N
MW425.73 g/mol
LogP4.00
Rot. Bonds3

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

2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (PubChem CID 15510186) has the molecular formula C18H8ClF4N3O3 and a molecular weight of 425.73 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
PubChem CID15510186
Molecular FormulaC18H8ClF4N3O3
Molecular Weight425.73 g/mol
Exact Mass425.02
IUPAC Name2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1Cl
InChIInChI=1S/C18H8ClF4N3O3/c19-10-3-1-2-4-13(10)29-14-6-12(11(20)5-9(14)8-24)26-16(27)7-15(18(21,22)23)25-17(26)28/h1-7H,(H,25,28)
InChIKeyIRYHCXRZBBQDRL-UHFFFAOYSA-N
XLogP4.00
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 156716045
5-Chloro-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716090
2-(2-Chloro-6-methylphenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716091
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716119
2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
CID 166510860
(+)-3-(2-Fluoro-4-methyl-5-(o-tolyloxy)phenyl)-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 156716041
3-(2-Chloro-5-(o-tolyloxy)phenyl)-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 156716051

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (CID 15510186) is 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is IRYHCXRZBBQDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClF4N3O3/c19-10-3-1-2-4-13(10)29-14-6-12(11(20)5-9(14)8-24)26-16(27)7-15(18(21,22)23)25-17(26)28/h1-7H,(H,25,28).
What are the key properties of 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 425.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 15510186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).