5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione

C7H6ClF3N2O2 — CID 66423389

IUPAC5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(F)(F)F)cc1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15)
InChIKeyPXZFYOIGJBBFEA-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.14
Rot. Bonds2

About 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione

5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione (PubChem CID 66423389) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
PubChem CID66423389
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(F)(F)F)cc1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15)
InChIKeyPXZFYOIGJBBFEA-UHFFFAOYSA-N
XLogP1.14
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione (CID 66423389) is 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione?
The InChIKey is PXZFYOIGJBBFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c8-4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15).
What are the key properties of 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione?
5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione has a molecular weight of 242.58 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 66423389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).