2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline

C21H13BrF4N2 — CID 173200723

IUPAC2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline
SMILESFc1cccc2c1N=C(c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H13BrF4N2/c22-16-9-7-13(8-10-16)20-27-19-14(3-1-6-18(19)23)12-28(20)17-5-2-4-15(11-17)21(24,25)26/h1-11H,12H2
InChIKeyOQYSIFPUJRFYKT-UHFFFAOYSA-N
MW449.25 g/mol
LogP6.71
Rot. Bonds2

About 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline

2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline (PubChem CID 173200723) has the molecular formula C21H13BrF4N2 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline
PubChem CID173200723
Molecular FormulaC21H13BrF4N2
Molecular Weight449.25 g/mol
Exact Mass448.02
IUPAC Name2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline
SMILESFc1cccc2c1N=C(c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H13BrF4N2/c22-16-9-7-13(8-10-16)20-27-19-14(3-1-6-18(19)23)12-28(20)17-5-2-4-15(11-17)21(24,25)26/h1-11H,12H2
InChIKeyOQYSIFPUJRFYKT-UHFFFAOYSA-N
XLogP6.71
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 44391240
CID 44391240
CID 3042259
CID 3042259
CID 156210225
CID 156210225
CID 56945227
CID 56945227
CID 2109195
CID 2109195
CID 71130029
CID 71130029
CID 142128403
CID 142128403
CID 142891407
CID 142891407
CID 165380314
CID 165380314
CID 165380768
CID 165380768
CID 166548404
CID 166548404
CID 166548419
CID 166548419

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline?
The IUPAC name of 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline (CID 173200723) is 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline.
What is the SMILES notation for 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline?
The canonical SMILES for 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline is Fc1cccc2c1N=C(c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline?
The InChIKey is OQYSIFPUJRFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N2/c22-16-9-7-13(8-10-16)20-27-19-14(3-1-6-18(19)23)12-28(20)17-5-2-4-15(11-17)21(24,25)26/h1-11H,12H2.
What are the key properties of 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline?
2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline has a molecular weight of 449.25 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-fluoro-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline is sourced from PubChem (CID 173200723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).