8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one

C10H7F3N2O2 — CID 136677425

IUPAC8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(OCC(F)(F)F)cccc12
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)4-17-7-3-1-2-6-8(7)14-5-15-9(6)16/h1-3,5H,4H2,(H,14,15,16)
InChIKeyXNDOSYDDDXSBCQ-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.86
Rot. Bonds2

About 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one

8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one (PubChem CID 136677425) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one
PubChem CID136677425
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(OCC(F)(F)F)cccc12
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)4-17-7-3-1-2-6-8(7)14-5-15-9(6)16/h1-3,5H,4H2,(H,14,15,16)
InChIKeyXNDOSYDDDXSBCQ-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one?
The IUPAC name of 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one (CID 136677425) is 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one.
What is the SMILES notation for 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one?
The canonical SMILES for 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one is O=c1[nH]cnc2c(OCC(F)(F)F)cccc12.
What is the InChIKey of 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one?
The InChIKey is XNDOSYDDDXSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)4-17-7-3-1-2-6-8(7)14-5-15-9(6)16/h1-3,5H,4H2,(H,14,15,16).
What are the key properties of 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one?
8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one has a molecular weight of 244.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethoxy)-3H-quinazolin-4-one is sourced from PubChem (CID 136677425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).