3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid

C16H8BrClF3N3O2 — CID 21003332

IUPAC3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1
InChIInChI=1S/C16H8BrClF3N3O2/c17-8-2-4-11-9(6-8)13(24-15(23-11)16(19,20)21)22-12-5-7(14(25)26)1-3-10(12)18/h1-6H,(H,25,26)(H,22,23,24)
InChIKeyXDKMUIXIRNRKAZ-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.51
Rot. Bonds3

About 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid

3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid (PubChem CID 21003332) has the molecular formula C16H8BrClF3N3O2 and a molecular weight of 446.61 g/mol. Its IUPAC name is 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid
PubChem CID21003332
Molecular FormulaC16H8BrClF3N3O2
Molecular Weight446.61 g/mol
Exact Mass444.94
IUPAC Name3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1
InChIInChI=1S/C16H8BrClF3N3O2/c17-8-2-4-11-9(6-8)13(24-15(23-11)16(19,20)21)22-12-5-7(14(25)26)1-3-10(12)18/h1-6H,(H,25,26)(H,22,23,24)
InChIKeyXDKMUIXIRNRKAZ-UHFFFAOYSA-N
XLogP5.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
CID 21003314
N-(5-bromo-2-chlorophenyl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767723
6-bromo-N-propyl-2-(trifluoromethyl)quinazolin-4-amine
CID 64981430
5-amino-6-(5-bromo-2-chloroanilino)pyridine-3-carboxylic acid
CID 81439419
3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile
CID 21003373
N-(5-bromo-2-chlorophenyl)-2-chloroquinazolin-4-amine
CID 63548575
4-chloro-3-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367860
6-chloro-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 64981065
4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430703
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid (CID 21003332) is 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1.
What is the InChIKey of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid?
The InChIKey is XDKMUIXIRNRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF3N3O2/c17-8-2-4-11-9(6-8)13(24-15(23-11)16(19,20)21)22-12-5-7(14(25)26)1-3-10(12)18/h1-6H,(H,25,26)(H,22,23,24).
What are the key properties of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid?
3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid has a molecular weight of 446.61 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 21003332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).