2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate

C17H10F3N2O2- — CID 3503074

IUPAC2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-15-9-13(16(23)24)12-6-1-2-7-14(12)22-15/h1-9H,(H,21,22)(H,23,24)/p-1
InChIKeyKSHWPTYAAKJGQW-UHFFFAOYSA-M
MW331.27 g/mol
LogP3.36
Rot. Bonds3

About 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate

2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate (PubChem CID 3503074) has the molecular formula C17H10F3N2O2- and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate
PubChem CID3503074
Molecular FormulaC17H10F3N2O2-
Molecular Weight331.27 g/mol
Exact Mass331.07
IUPAC Name2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-15-9-13(16(23)24)12-6-1-2-7-14(12)22-15/h1-9H,(H,21,22)(H,23,24)/p-1
InChIKeyKSHWPTYAAKJGQW-UHFFFAOYSA-M
XLogP3.36
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)anilino]quinoline-7-carboxylic acid
CID 174186287
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
N-propyl-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
CID 117079660
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862
2-(2,4-dimethylanilino)quinoline-4-carboxylate
CID 4166548
2-methoxy-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]benzamide
CID 46276156
2,2-dimethyl-N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide
CID 110178309
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
CID 23680234
2-(4-iodoanilino)quinoline-4-carboxylic acid
CID 43154791

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate?
The IUPAC name of 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate (CID 3503074) is 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate.
What is the SMILES notation for 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate?
The canonical SMILES for 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate is O=C([O-])c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate?
The InChIKey is KSHWPTYAAKJGQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-15-9-13(16(23)24)12-6-1-2-7-14(12)22-15/h1-9H,(H,21,22)(H,23,24)/p-1.
What are the key properties of 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate?
2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate has a molecular weight of 331.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate is sourced from PubChem (CID 3503074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).