2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

C13H10F4N2O2 — CID 103242075

IUPAC2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESCCc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C13H10F4N2O2/c1-2-10-18-11(20)6-12(19-10)21-7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyJTCMHEJYSUYPAC-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.28
Rot. Bonds3

About 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 103242075) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID103242075
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESCCc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C13H10F4N2O2/c1-2-10-18-11(20)6-12(19-10)21-7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyJTCMHEJYSUYPAC-UHFFFAOYSA-N
XLogP3.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-ol
CID 135419007
2-[2-(4-Methoxy-phenyl)-ethyl]-6-trifluoromethyl-pyrimidin-4-ol
CID 136048720
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 75535521
2-(2-Fluoro-5-methoxyphenyl)-4,6-dihydroxypyrimidine
CID 21473028
(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate
CID 69180955
2-[6-oxo-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-yl]acetamide
CID 137045562
2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
CID 137078826
4-amino-5-[(Z)-2-aminoethenyl]-2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 138656027
4-amino-5-[(Z)-2-aminoethenyl]-2-[(E)-2-[3-(difluoromethoxy)-4-(difluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 144173074
2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
CID 177192129
2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
CID 177193191
5-fluoro-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 10799674

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (CID 103242075) is 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is CCc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is JTCMHEJYSUYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-2-10-18-11(20)6-12(19-10)21-7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20).
What are the key properties of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 302.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 103242075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).