1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

C13H4Cl3F4N3O2S — CID 20519643

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C(F)(F)F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C13H4Cl3F4N3O2S/c14-13(15,16)26-23-10(24)6(4-21)5-22(11(23)25)9-2-1-7(3-8(9)17)12(18,19)20/h1-3,5H
InChIKeyCLYJDFZPEFWITF-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.85
Rot. Bonds2

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519643) has the molecular formula C13H4Cl3F4N3O2S and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519643
Molecular FormulaC13H4Cl3F4N3O2S
Molecular Weight448.61 g/mol
Exact Mass446.90
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C(F)(F)F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C13H4Cl3F4N3O2S/c14-13(15,16)26-23-10(24)6(4-21)5-22(11(23)25)9-2-1-7(3-8(9)17)12(18,19)20/h1-3,5H
InChIKeyCLYJDFZPEFWITF-UHFFFAOYSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519720
1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519685
1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519679
1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519707
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519717
3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 2821961
2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 167497603
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 115911319
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153554

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519643) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(C(F)(F)F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is CLYJDFZPEFWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F4N3O2S/c14-13(15,16)26-23-10(24)6(4-21)5-22(11(23)25)9-2-1-7(3-8(9)17)12(18,19)20/h1-3,5H.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 448.61 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).