5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

C11H6ClF3N2O2 — CID 114676168

IUPAC5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C11H6ClF3N2O2/c12-8-9(18)16-5-17-10(8)19-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyTVZZFCMLOCGOFI-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.23
Rot. Bonds2

About 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 114676168) has the molecular formula C11H6ClF3N2O2 and a molecular weight of 290.63 g/mol. Its IUPAC name is 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID114676168
Molecular FormulaC11H6ClF3N2O2
Molecular Weight290.63 g/mol
Exact Mass290.01
IUPAC Name5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C11H6ClF3N2O2/c12-8-9(18)16-5-17-10(8)19-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyTVZZFCMLOCGOFI-UHFFFAOYSA-N
XLogP3.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.23
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-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (CID 114676168) is 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is TVZZFCMLOCGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2/c12-8-9(18)16-5-17-10(8)19-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,17,18).
What are the key properties of 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 290.63 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).