[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate

C16H7BrF4N2O4 — CID 138542984

IUPAC[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2ncnc(Oc3cccc(Br)c3F)c2cc1O)C(F)(F)F
InChIInChI=1S/C16H7BrF4N2O4/c17-8-2-1-3-11(13(8)18)26-14-7-4-10(24)12(5-9(7)22-6-23-14)27-15(25)16(19,20)21/h1-6,24H
InChIKeyRCJFCJAAEOBLLF-UHFFFAOYSA-N
MW447.14 g/mol
LogP4.50
Rot. Bonds3

About [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate

[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate (PubChem CID 138542984) has the molecular formula C16H7BrF4N2O4 and a molecular weight of 447.14 g/mol. Its IUPAC name is [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate
PubChem CID138542984
Molecular FormulaC16H7BrF4N2O4
Molecular Weight447.14 g/mol
Exact Mass445.95
IUPAC Name[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2ncnc(Oc3cccc(Br)c3F)c2cc1O)C(F)(F)F
InChIInChI=1S/C16H7BrF4N2O4/c17-8-2-1-3-11(13(8)18)26-14-7-4-10(24)12(5-9(7)22-6-23-14)27-15(25)16(19,20)21/h1-6,24H
InChIKeyRCJFCJAAEOBLLF-UHFFFAOYSA-N
XLogP4.50
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.14
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 122485643
1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
CID 143865447
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
CID 58267789
4-(2,3-difluorophenoxy)quinazolin-7-amine
CID 65336135
[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
CID 123631011
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
4-[3-(hydroxyamino)phenoxy]-6-methoxyquinazolin-7-ol
CID 137132890
6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline
CID 86946168
(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
CID 140563087
(2,3-difluoro-4-hydroxyphenyl) 2,2,2-trifluoroacetate
CID 145086138
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate (CID 138542984) is [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc2ncnc(Oc3cccc(Br)c3F)c2cc1O)C(F)(F)F.
What is the InChIKey of [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate?
The InChIKey is RCJFCJAAEOBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF4N2O4/c17-8-2-1-3-11(13(8)18)26-14-7-4-10(24)12(5-9(7)22-6-23-14)27-15(25)16(19,20)21/h1-6,24H.
What are the key properties of [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate?
[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate has a molecular weight of 447.14 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138542984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).