2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C19H11ClF6N2O3 — CID 160990966

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Oc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncc1CC(F)(F)F
InChIInChI=1S/C19H11ClF6N2O3/c20-15-6-5-13(7-14(15)19(24,25)26)30-11-1-3-12(4-2-11)31-17-27-9-10(16(29)28-17)8-18(21,22)23/h1-7,9H,8H2,(H,27,28,29)
InChIKeyTUPPVGAMXOVGDO-UHFFFAOYSA-N
MW464.75 g/mol
LogP6.13
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 160990966) has the molecular formula C19H11ClF6N2O3 and a molecular weight of 464.75 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID160990966
Molecular FormulaC19H11ClF6N2O3
Molecular Weight464.75 g/mol
Exact Mass464.04
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Oc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncc1CC(F)(F)F
InChIInChI=1S/C19H11ClF6N2O3/c20-15-6-5-13(7-14(15)19(24,25)26)30-11-1-3-12(4-2-11)31-17-27-9-10(16(29)28-17)8-18(21,22)23/h1-7,9H,8H2,(H,27,28,29)
InChIKeyTUPPVGAMXOVGDO-UHFFFAOYSA-N
XLogP6.13
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 86666234
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
CID 118481107
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 160990966) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(Oc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncc1CC(F)(F)F.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is TUPPVGAMXOVGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N2O3/c20-15-6-5-13(7-14(15)19(24,25)26)30-11-1-3-12(4-2-11)31-17-27-9-10(16(29)28-17)8-18(21,22)23/h1-7,9H,8H2,(H,27,28,29).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 464.75 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 160990966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).