4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline

C21H12BrF3N2 — CID 68669901

IUPAC4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Br)c3)nc(-c3ccccc3)nc12
InChIInChI=1S/C21H12BrF3N2/c22-15-9-4-8-14(12-15)18-16-10-5-11-17(21(23,24)25)19(16)27-20(26-18)13-6-2-1-3-7-13/h1-12H
InChIKeyNHAQWOQMYQTCRA-UHFFFAOYSA-N
MW429.24 g/mol
LogP6.75
Rot. Bonds2

About 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline

4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline (PubChem CID 68669901) has the molecular formula C21H12BrF3N2 and a molecular weight of 429.24 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline
PubChem CID68669901
Molecular FormulaC21H12BrF3N2
Molecular Weight429.24 g/mol
Exact Mass428.01
IUPAC Name4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Br)c3)nc(-c3ccccc3)nc12
InChIInChI=1S/C21H12BrF3N2/c22-15-9-4-8-14(12-15)18-16-10-5-11-17(21(23,24)25)19(16)27-20(26-18)13-6-2-1-3-7-13/h1-12H
InChIKeyNHAQWOQMYQTCRA-UHFFFAOYSA-N
XLogP6.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.24
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline (CID 68669901) is 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline is FC(F)(F)c1cccc2c(-c3cccc(Br)c3)nc(-c3ccccc3)nc12.
What is the InChIKey of 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline?
The InChIKey is NHAQWOQMYQTCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF3N2/c22-15-9-4-8-14(12-15)18-16-10-5-11-17(21(23,24)25)19(16)27-20(26-18)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline?
4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline has a molecular weight of 429.24 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 68669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).