2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid

C16H10F3N3O3 — CID 1413836

IUPAC2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Nc2nc(C(F)(F)F)nc3ccccc23)ccc1O
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)15-21-11-4-2-1-3-9(11)13(22-15)20-8-5-6-12(23)10(7-8)14(24)25/h1-7,23H,(H,24,25)(H,20,21,22)
InChIKeyYHVYJUAGMQZLPH-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.80
Rot. Bonds3

About 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid

2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 1413836) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID1413836
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Nc2nc(C(F)(F)F)nc3ccccc23)ccc1O
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)15-21-11-4-2-1-3-9(11)13(22-15)20-8-5-6-12(23)10(7-8)14(24)25/h1-7,23H,(H,24,25)(H,20,21,22)
InChIKeyYHVYJUAGMQZLPH-UHFFFAOYSA-N
XLogP3.80
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
methyl 3-[[(2E)-6-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-4-yl]amino]benzoate
CID 659638
3-[[4-(Methylamino)-2-quinazolinyl]amino]benzoic Acid
CID 52108194
4-Selenocyanatobutyl 2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoate
CID 137640369
3-Selenocyanatopropyl 2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoate
CID 137649496
6-Selenocyanatohexyl 2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoate
CID 137650183
5-Selenocyanatopentyl 2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoate
CID 137655109
2-Selenocyanatoethyl 2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoate
CID 137655612
Methyl 4-(4-(trifluoromethoxy)phenylamino)quinazoline-7-carboxylate
CID 68626825
3-(Quinazolin-4-ylamino)benzoic acid
CID 693081
3-((2-Phenylquinazolin-4-yl)amino)benzoic acid hydrochloride
CID 2894714
5-[(4,6-Dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoic acid
CID 1649278

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid (CID 1413836) is 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is O=C(O)c1cc(Nc2nc(C(F)(F)F)nc3ccccc23)ccc1O.
What is the InChIKey of 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is YHVYJUAGMQZLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)15-21-11-4-2-1-3-9(11)13(22-15)20-8-5-6-12(23)10(7-8)14(24)25/h1-7,23H,(H,24,25)(H,20,21,22).
What are the key properties of 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid?
2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 349.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).