1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H5F4N3O2 — CID 79876235

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(C(F)(F)F)ccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C12H5F4N3O2/c13-8-2-1-7(12(14,15)16)3-9(8)19-5-6(4-17)10(20)18-11(19)21/h1-3,5H,(H,18,20,21)
InChIKeyVVRIMMMMLBTFLI-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.56
Rot. Bonds1

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79876235) has the molecular formula C12H5F4N3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79876235
Molecular FormulaC12H5F4N3O2
Molecular Weight299.18 g/mol
Exact Mass299.03
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(C(F)(F)F)ccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C12H5F4N3O2/c13-8-2-1-7(12(14,15)16)3-9(8)19-5-6(4-17)10(20)18-11(19)21/h1-3,5H,(H,18,20,21)
InChIKeyVVRIMMMMLBTFLI-UHFFFAOYSA-N
XLogP1.56
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79876235) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(-c2cc(C(F)(F)F)ccc2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is VVRIMMMMLBTFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3O2/c13-8-2-1-7(12(14,15)16)3-9(8)19-5-6(4-17)10(20)18-11(19)21/h1-3,5H,(H,18,20,21).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 299.18 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79876235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).