1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one

C18H19F6N2O2+ — CID 7155244

IUPAC1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one
SMILESCC1=[N+](Cc2ccco2)C2=C(C(=O)CC(C)(C)C2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3/p+1
InChIKeyJNRSXWSLYTWLKS-UHFFFAOYSA-O
MW409.35 g/mol
LogP4.32
Rot. Bonds2

About 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one

1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one (PubChem CID 7155244) has the molecular formula C18H19F6N2O2+ and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one
PubChem CID7155244
Molecular FormulaC18H19F6N2O2+
Molecular Weight409.35 g/mol
Exact Mass409.13
IUPAC Name1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one
SMILESCC1=[N+](Cc2ccco2)C2=C(C(=O)CC(C)(C)C2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3/p+1
InChIKeyJNRSXWSLYTWLKS-UHFFFAOYSA-O
XLogP4.32
TPSA45.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one?
The IUPAC name of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one (CID 7155244) is 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one?
The canonical SMILES for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one is CC1=[N+](Cc2ccco2)C2=C(C(=O)CC(C)(C)C2)C(C(F)(F)F)(C(F)(F)F)N1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one?
The InChIKey is JNRSXWSLYTWLKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3/p+1.
What are the key properties of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one?
1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one has a molecular weight of 409.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one is sourced from PubChem (CID 7155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).