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

C18H7F6N3O3 — CID 156716032

IUPAC2-(2,6-difluorophenoxy)-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)cc1Oc1c(F)cccc1F
InChIInChI=1S/C18H7F6N3O3/c19-9-2-1-3-10(20)16(9)30-13-5-12(11(21)4-8(13)7-25)27-15(28)6-14(18(22,23)24)26-17(27)29/h1-6H,(H,26,29)
InChIKeyKSTMIKVFFYUUDH-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.63
Rot. Bonds3

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

2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (PubChem CID 156716032) has the molecular formula C18H7F6N3O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
PubChem CID156716032
Molecular FormulaC18H7F6N3O3
Molecular Weight427.26 g/mol
Exact Mass427.04
IUPAC Name2-(2,6-difluorophenoxy)-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)cc1Oc1c(F)cccc1F
InChIInChI=1S/C18H7F6N3O3/c19-9-2-1-3-10(20)16(9)30-13-5-12(11(21)4-8(13)7-25)27-15(28)6-14(18(22,23)24)26-17(27)29/h1-6H,(H,26,29)
InChIKeyKSTMIKVFFYUUDH-UHFFFAOYSA-N
XLogP3.63
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.63
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-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
CID 156716114
(+)-2-(2-Chlorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 15510186
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
5-Bromo-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156210354
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
(+)-4-(4-Bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716021
4-(4-(Difluoro(phenyl)methyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716022
(+)-4-(2,6-Dioxo-4-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (CID 156716032) is 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2,6-difluorophenoxy)-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)cc1Oc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is KSTMIKVFFYUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F6N3O3/c19-9-2-1-3-10(20)16(9)30-13-5-12(11(21)4-8(13)7-25)27-15(28)6-14(18(22,23)24)26-17(27)29/h1-6H,(H,26,29).
What are the key properties of 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 427.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 156716032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).