2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C17H8ClF3N2O2 — CID 135867953

IUPAC2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H8ClF3N2O2/c18-11-4-2-1-3-9(11)15-22-13-10-7-8(17(19,20)21)5-6-12(10)25-14(13)16(24)23-15/h1-7H,(H,22,23,24)
InChIKeyKKYRWGKJFKLPFO-UHFFFAOYSA-N
MW364.71 g/mol
LogP5.01
Rot. Bonds1

About 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867953) has the molecular formula C17H8ClF3N2O2 and a molecular weight of 364.71 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867953
Molecular FormulaC17H8ClF3N2O2
Molecular Weight364.71 g/mol
Exact Mass364.02
IUPAC Name2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H8ClF3N2O2/c18-11-4-2-1-3-9(11)15-22-13-10-7-8(17(19,20)21)5-6-12(10)25-14(13)16(24)23-15/h1-7H,(H,22,23,24)
InChIKeyKKYRWGKJFKLPFO-UHFFFAOYSA-N
XLogP5.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867953) is 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is KKYRWGKJFKLPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N2O2/c18-11-4-2-1-3-9(11)15-22-13-10-7-8(17(19,20)21)5-6-12(10)25-14(13)16(24)23-15/h1-7H,(H,22,23,24).
What are the key properties of 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 364.71 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).