ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

C21H20F3N3O2 — CID 7721397

IUPACethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H20F3N3O2/c1-4-29-20(28)17-12-25-18-11-13(21(22,23)24)5-10-16(18)19(17)26-14-6-8-15(9-7-14)27(2)3/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyBCOVJSXEJSOGKO-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.24
Rot. Bonds5

About ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 7721397) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID7721397
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nameethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H20F3N3O2/c1-4-29-20(28)17-12-25-18-11-13(21(22,23)24)5-10-16(18)19(17)26-14-6-8-15(9-7-14)27(2)3/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyBCOVJSXEJSOGKO-UHFFFAOYSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 7721397) is ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is BCOVJSXEJSOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-4-29-20(28)17-12-25-18-11-13(21(22,23)24)5-10-16(18)19(17)26-14-6-8-15(9-7-14)27(2)3/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 7721397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).