ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate

C17H20F3N3O2 — CID 1078337

IUPACethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCN(C)C
InChIInChI=1S/C17H20F3N3O2/c1-4-25-16(24)12-10-22-15-11(14(12)21-8-9-23(2)3)6-5-7-13(15)17(18,19)20/h5-7,10H,4,8-9H2,1-3H3,(H,21,22)
InChIKeyCHUHNISKKHDNMI-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 1078337) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID1078337
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCN(C)C
InChIInChI=1S/C17H20F3N3O2/c1-4-25-16(24)12-10-22-15-11(14(12)21-8-9-23(2)3)6-5-7-13(15)17(18,19)20/h5-7,10H,4,8-9H2,1-3H3,(H,21,22)
InChIKeyCHUHNISKKHDNMI-UHFFFAOYSA-N
XLogP3.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate (CID 1078337) is ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCN(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is CHUHNISKKHDNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-4-25-16(24)12-10-22-15-11(14(12)21-8-9-23(2)3)6-5-7-13(15)17(18,19)20/h5-7,10H,4,8-9H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 1078337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).