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

C11H6ClF3N2O — CID 122358498

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H6ClF3N2O/c12-9-2-1-6(3-8(9)11(13,14)15)7-4-16-5-17-10(7)18/h1-5H,(H,16,17,18)
InChIKeyINNRXBQZUCVHCX-UHFFFAOYSA-N
MW274.63 g/mol
LogP3.11
Rot. Bonds1

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

5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 122358498) has the molecular formula C11H6ClF3N2O and a molecular weight of 274.63 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID122358498
Molecular FormulaC11H6ClF3N2O
Molecular Weight274.63 g/mol
Exact Mass274.01
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H6ClF3N2O/c12-9-2-1-6(3-8(9)11(13,14)15)7-4-16-5-17-10(7)18/h1-5H,(H,16,17,18)
InChIKeyINNRXBQZUCVHCX-UHFFFAOYSA-N
XLogP3.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
CID 141001712
4-[4-chloro-3-(trifluoromethyl)phenyl]pyridine
CID 620912
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741
5-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 103695282
4-(3,4-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133092866
5-(3-acetylphenyl)-1H-pyrimidin-6-one
CID 122200465
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
CID 129219791
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one
CID 12879388
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 129227192
5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
CID 106787601
5-(3,5-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 103695300

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 122358498) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1[nH]cncc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is INNRXBQZUCVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O/c12-9-2-1-6(3-8(9)11(13,14)15)7-4-16-5-17-10(7)18/h1-5H,(H,16,17,18).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 274.63 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 122358498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).