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

C16H10F3N3O2 — CID 735193

IUPAC3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-21-12-7-2-1-6-11(12)13(22-15)20-10-5-3-4-9(8-10)14(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyACEMPVAXIUJIPF-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.09
Rot. Bonds3

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

3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 735193) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID735193
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-21-12-7-2-1-6-11(12)13(22-15)20-10-5-3-4-9(8-10)14(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyACEMPVAXIUJIPF-UHFFFAOYSA-N
XLogP4.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(9-Acridinylamino)benzoic acid
CID 149241
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
3-[(6-Bromoquinazolin-4-yl)amino]benzoic acid
CID 693193
4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187249

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (CID 735193) is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is ACEMPVAXIUJIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)15-21-12-7-2-1-6-11(12)13(22-15)20-10-5-3-4-9(8-10)14(23)24/h1-8H,(H,23,24)(H,20,21,22).
What are the key properties of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 333.27 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 735193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).