6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one

C17H12BrF3N2O2 — CID 55923744

IUPAC6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N2O2/c18-12-4-5-15-14(7-12)16(24)23(10-22-15)8-11-2-1-3-13(6-11)25-9-17(19,20)21/h1-7,10H,8-9H2
InChIKeyIZGXEIQGPIBLSW-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.15
Rot. Bonds4

About 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one

6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one (PubChem CID 55923744) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
PubChem CID55923744
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N2O2/c18-12-4-5-15-14(7-12)16(24)23(10-22-15)8-11-2-1-3-13(6-11)25-9-17(19,20)21/h1-7,10H,8-9H2
InChIKeyIZGXEIQGPIBLSW-UHFFFAOYSA-N
XLogP4.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one (CID 55923744) is 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one?
The InChIKey is IZGXEIQGPIBLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-12-4-5-15-14(7-12)16(24)23(10-22-15)8-11-2-1-3-13(6-11)25-9-17(19,20)21/h1-7,10H,8-9H2.
What are the key properties of 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one?
6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one has a molecular weight of 413.19 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 55923744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).