2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline

C21H12BrF5N2 — CID 173200631

IUPAC2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline
SMILESFc1ccc(C(F)(F)F)cc1N1Cc2cccc(F)c2N=C1c1ccc(Br)cc1
InChIInChI=1S/C21H12BrF5N2/c22-15-7-4-12(5-8-15)20-28-19-13(2-1-3-17(19)24)11-29(20)18-10-14(21(25,26)27)6-9-16(18)23/h1-10H,11H2
InChIKeyBPXJOCYOZQHLSU-UHFFFAOYSA-N
MW467.24 g/mol
LogP6.84
Rot. Bonds2

About 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline

2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline (PubChem CID 173200631) has the molecular formula C21H12BrF5N2 and a molecular weight of 467.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline
PubChem CID173200631
Molecular FormulaC21H12BrF5N2
Molecular Weight467.24 g/mol
Exact Mass466.01
IUPAC Name2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline
SMILESFc1ccc(C(F)(F)F)cc1N1Cc2cccc(F)c2N=C1c1ccc(Br)cc1
InChIInChI=1S/C21H12BrF5N2/c22-15-7-4-12(5-8-15)20-28-19-13(2-1-3-17(19)24)11-29(20)18-10-14(21(25,26)27)6-9-16(18)23/h1-10H,11H2
InChIKeyBPXJOCYOZQHLSU-UHFFFAOYSA-N
XLogP6.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.24
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline?
The IUPAC name of 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline (CID 173200631) is 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline.
What is the SMILES notation for 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline?
The canonical SMILES for 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline is Fc1ccc(C(F)(F)F)cc1N1Cc2cccc(F)c2N=C1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline?
The InChIKey is BPXJOCYOZQHLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF5N2/c22-15-7-4-12(5-8-15)20-28-19-13(2-1-3-17(19)24)11-29(20)18-10-14(21(25,26)27)6-9-16(18)23/h1-10H,11H2.
What are the key properties of 2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline?
2-(4-bromophenyl)-8-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline has a molecular weight of 467.24 g/mol, XLogP of 6.84, 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-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazoline is sourced from PubChem (CID 173200631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).