5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

C7H6ClF3N2O2 — CID 114676562

IUPAC5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCC(F)(F)F)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeySXHZQEPUJGOXRP-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.75
Rot. Bonds3

About 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 114676562) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
PubChem CID114676562
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCC(F)(F)F)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeySXHZQEPUJGOXRP-UHFFFAOYSA-N
XLogP1.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (CID 114676562) is 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is SXHZQEPUJGOXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14).
What are the key properties of 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 242.58 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).