2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C15H19F3N2O2 — CID 87493631

IUPAC2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC
InChIInChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/i2D3
InChIKeyAZFYCLSCZLWMBW-BMSJAHLVSA-N
MW319.34 g/mol
LogP3.85
Rot. Bonds3

About 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87493631) has the molecular formula C15H19F3N2O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87493631
Molecular FormulaC15H19F3N2O2
Molecular Weight319.34 g/mol
Exact Mass319.16
IUPAC Name2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC
InChIInChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/i2D3
InChIKeyAZFYCLSCZLWMBW-BMSJAHLVSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87493631) is 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is [2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC.
What is the InChIKey of 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is AZFYCLSCZLWMBW-BMSJAHLVSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/i2D3.
What are the key properties of 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87493631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).