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

C16H11ClF3N3O2 — CID 2990613

IUPAC3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C16H10F3N3O2.ClH/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);1H
InChIKeyIHYYHIZPDTWQGY-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.51
Rot. Bonds3

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

3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 2990613) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID2990613
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C16H10F3N3O2.ClH/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);1H
InChIKeyIHYYHIZPDTWQGY-UHFFFAOYSA-N
XLogP4.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(9-Acridinylamino)benzoic acid
CID 149241
2-Methylquinazoline-4-carboxylic acid
CID 362511
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
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
6-Anilinophenanthridine-3-carboxylic acid
CID 50942726
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride (CID 2990613) is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is IHYYHIZPDTWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2.ClH/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);1H.
What are the key properties of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride?
3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 369.73 g/mol, XLogP of 4.51, 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;hydrochloride is sourced from PubChem (CID 2990613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).