[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate

C18H9ClF4N2O4 — CID 69388007

IUPAC[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(C(F)(F)F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C18H9ClF4N2O4/c19-11-3-1-2-4-13(11)28-16-14(29-17(26)27)8-24-15(25-16)9-5-6-10(12(20)7-9)18(21,22)23/h1-8H,(H,26,27)
InChIKeyRJDLQYXOLQTORS-UHFFFAOYSA-N
MW428.73 g/mol
LogP5.80
Rot. Bonds4

About [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate

[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 69388007) has the molecular formula C18H9ClF4N2O4 and a molecular weight of 428.73 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
PubChem CID69388007
Molecular FormulaC18H9ClF4N2O4
Molecular Weight428.73 g/mol
Exact Mass428.02
IUPAC Name[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(C(F)(F)F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C18H9ClF4N2O4/c19-11-3-1-2-4-13(11)28-16-14(29-17(26)27)8-24-15(25-16)9-5-6-10(12(20)7-9)18(21,22)23/h1-8H,(H,26,27)
InChIKeyRJDLQYXOLQTORS-UHFFFAOYSA-N
XLogP5.80
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate (CID 69388007) is [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(-c2ccc(C(F)(F)F)c(F)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is RJDLQYXOLQTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF4N2O4/c19-11-3-1-2-4-13(11)28-16-14(29-17(26)27)8-24-15(25-16)9-5-6-10(12(20)7-9)18(21,22)23/h1-8H,(H,26,27).
What are the key properties of [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
[4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 428.73 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69388007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).