[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate

C18H10ClF3N2O4 — CID 69386808

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H10ClF3N2O4/c19-12-7-6-11(18(20,21)22)8-13(12)27-16-14(28-17(25)26)9-23-15(24-16)10-4-2-1-3-5-10/h1-9H,(H,25,26)
InChIKeyOXJDJDGSIOIOHG-UHFFFAOYSA-N
MW410.74 g/mol
LogP5.66
Rot. Bonds4

About [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate

[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate (PubChem CID 69386808) has the molecular formula C18H10ClF3N2O4 and a molecular weight of 410.74 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate
PubChem CID69386808
Molecular FormulaC18H10ClF3N2O4
Molecular Weight410.74 g/mol
Exact Mass410.03
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H10ClF3N2O4/c19-12-7-6-11(18(20,21)22)8-13(12)27-16-14(28-17(25)26)9-23-15(24-16)10-4-2-1-3-5-10/h1-9H,(H,25,26)
InChIKeyOXJDJDGSIOIOHG-UHFFFAOYSA-N
XLogP5.66
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate (CID 69386808) is [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate?
The InChIKey is OXJDJDGSIOIOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N2O4/c19-12-7-6-11(18(20,21)22)8-13(12)27-16-14(28-17(25)26)9-23-15(24-16)10-4-2-1-3-5-10/h1-9H,(H,25,26).
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate?
[4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate has a molecular weight of 410.74 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).