4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid

C17H12F3N3O2 — CID 735192

IUPAC4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H12F3N3O2/c1-9-6-7-10(15(24)25)8-13(9)21-14-11-4-2-3-5-12(11)22-16(23-14)17(18,19)20/h2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyDBZCYDMLYUHIAT-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.40
Rot. Bonds3

About 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid

4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 735192) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID735192
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H12F3N3O2/c1-9-6-7-10(15(24)25)8-13(9)21-14-11-4-2-3-5-12(11)22-16(23-14)17(18,19)20/h2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyDBZCYDMLYUHIAT-UHFFFAOYSA-N
XLogP4.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (CID 735192) is 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1Nc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is DBZCYDMLYUHIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-9-6-7-10(15(24)25)8-13(9)21-14-11-4-2-3-5-12(11)22-16(23-14)17(18,19)20/h2-8H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 347.30 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 735192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).