2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C12H15F3N2O2 — CID 136842434

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-5-10-16-9-4-2-1-3-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeyCXJQRPDJXJKULO-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.77
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136842434) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136842434
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-5-10-16-9-4-2-1-3-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeyCXJQRPDJXJKULO-UHFFFAOYSA-N
XLogP1.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4(3H)-Quinazolinone, 5,6,7,8-tetrahydro-2-methyl-
CID 135431271
2-propyl-5,6,7,8-tetrahydro-4(3H)-quinazolinone
CID 136114047
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)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975224
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136055377
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136055379
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136288761
2-(3,3,3-Trifluoropropyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136288771
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136842434) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is CXJQRPDJXJKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-5-10-16-9-4-2-1-3-8(9)11(18)17-10/h1-7H2,(H,16,17,18).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 276.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136842434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).