3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C9H3ClF4N2O2S — CID 163286762

IUPAC3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1sc(F)cc1Cl
InChIInChI=1S/C9H3ClF4N2O2S/c10-3-1-5(11)19-7(3)16-6(17)2-4(9(12,13)14)15-8(16)18/h1-2H,(H,15,18)
InChIKeyKIAXZKINTSGBNL-UHFFFAOYSA-N
MW314.65 g/mol
LogP2.40
Rot. Bonds1

About 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 163286762) has the molecular formula C9H3ClF4N2O2S and a molecular weight of 314.65 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID163286762
Molecular FormulaC9H3ClF4N2O2S
Molecular Weight314.65 g/mol
Exact Mass313.95
IUPAC Name3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1sc(F)cc1Cl
InChIInChI=1S/C9H3ClF4N2O2S/c10-3-1-5(11)19-7(3)16-6(17)2-4(9(12,13)14)15-8(16)18/h1-2H,(H,15,18)
InChIKeyKIAXZKINTSGBNL-UHFFFAOYSA-N
XLogP2.40
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 163286762) is 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1sc(F)cc1Cl.
What is the InChIKey of 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is KIAXZKINTSGBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF4N2O2S/c10-3-1-5(11)19-7(3)16-6(17)2-4(9(12,13)14)15-8(16)18/h1-2H,(H,15,18).
What are the key properties of 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 314.65 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163286762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).