ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate

C13H10F6N2O3 — CID 1046769

IUPACethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6N2O3/c1-2-24-10(23)21-9(22)7-5-3-4-6-8(7)20-11(21,12(14,15)16)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyGIILDSMAVKBKOU-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.53
Rot. Bonds1

About ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate

ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate (PubChem CID 1046769) has the molecular formula C13H10F6N2O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
PubChem CID1046769
Molecular FormulaC13H10F6N2O3
Molecular Weight356.22 g/mol
Exact Mass356.06
IUPAC Nameethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6N2O3/c1-2-24-10(23)21-9(22)7-5-3-4-6-8(7)20-11(21,12(14,15)16)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyGIILDSMAVKBKOU-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate (CID 1046769) is ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate is CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate?
The InChIKey is GIILDSMAVKBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O3/c1-2-24-10(23)21-9(22)7-5-3-4-6-8(7)20-11(21,12(14,15)16)13(17,18)19/h3-6,20H,2H2,1H3.
What are the key properties of ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate?
ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate is sourced from PubChem (CID 1046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).