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

C12H14F4N2O2 — CID 136890415

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCC2
InChIInChI=1S/C12H14F4N2O2/c13-11(14)12(15,16)6-20-5-9-17-8-4-2-1-3-7(8)10(19)18-9/h11H,1-6H2,(H,17,18,19)
InChIKeyWFWHUYXGADZCQO-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.07
Rot. Bonds5

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

2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136890415) has the molecular formula C12H14F4N2O2 and a molecular weight of 294.25 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136890415
Molecular FormulaC12H14F4N2O2
Molecular Weight294.25 g/mol
Exact Mass294.10
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCC2
InChIInChI=1S/C12H14F4N2O2/c13-11(14)12(15,16)6-20-5-9-17-8-4-2-1-3-7(8)10(19)18-9/h11H,1-6H2,(H,17,18,19)
InChIKeyWFWHUYXGADZCQO-UHFFFAOYSA-N
XLogP2.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(2,2,2-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
2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890414
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890416

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136890415) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is WFWHUYXGADZCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2/c13-11(14)12(15,16)6-20-5-9-17-8-4-2-1-3-7(8)10(19)18-9/h11H,1-6H2,(H,17,18,19).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 294.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136890415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).