2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C11H13F3N2O2 — CID 136890416

IUPAC2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyQFXSPZHZNKDWRA-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.73
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136890416) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136890416
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyQFXSPZHZNKDWRA-UHFFFAOYSA-N
XLogP1.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-ol
CID 135742239
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136288762
2-(fluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062298
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136055379
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842432
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842433
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136842434
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842438
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890413

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136890416) is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(COCC(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is QFXSPZHZNKDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 262.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136890416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).