3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

C17H11F3N2O2 — CID 46397739

IUPAC3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3ccc(C(F)(F)F)cc23)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)11-4-5-14-13(9-11)15(6-7-21-14)22-12-3-1-2-10(8-12)16(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyCIZSBDGUSXWXTE-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.70
Rot. Bonds3

About 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (PubChem CID 46397739) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
PubChem CID46397739
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3ccc(C(F)(F)F)cc23)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)11-4-5-14-13(9-11)15(6-7-21-14)22-12-3-1-2-10(8-12)16(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyCIZSBDGUSXWXTE-UHFFFAOYSA-N
XLogP4.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 66487385
N-propan-2-yl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 164852738
2-methyl-5-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532338
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
3-[(6,8-difluoroquinolin-4-yl)amino]benzoic acid
CID 46397774
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
2-[[6-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 141322057
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
6,7-diethoxy-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 50877956
N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine
CID 44532298

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (CID 46397739) is 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc3ccc(C(F)(F)F)cc23)c1.
What is the InChIKey of 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is CIZSBDGUSXWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)11-4-5-14-13(9-11)15(6-7-21-14)22-12-3-1-2-10(8-12)16(23)24/h1-9H,(H,21,22)(H,23,24).
What are the key properties of 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 332.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 46397739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).