2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C13H14F3NO2 — CID 159934935

IUPAC2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])CC1CCc2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-2-10-5-3-8-7-9(13(14,15)16)4-6-11(8)17(10)12(18)19/h4,6-7,10H,2-3,5H2,1H3,(H,18,19)/i1D3
InChIKeyOACULZUIEFRLSM-FIBGUPNXSA-N
MW276.27 g/mol
LogP3.91
Rot. Bonds2

About 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 159934935) has the molecular formula C13H14F3NO2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID159934935
Molecular FormulaC13H14F3NO2
Molecular Weight276.27 g/mol
Exact Mass276.12
IUPAC Name2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])CC1CCc2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-2-10-5-3-8-7-9(13(14,15)16)4-6-11(8)17(10)12(18)19/h4,6-7,10H,2-3,5H2,1H3,(H,18,19)/i1D3
InChIKeyOACULZUIEFRLSM-FIBGUPNXSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 159934935) is 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is [2H]C([2H])([2H])CC1CCc2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is OACULZUIEFRLSM-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-10-5-3-8-7-9(13(14,15)16)4-6-11(8)17(10)12(18)19/h4,6-7,10H,2-3,5H2,1H3,(H,18,19)/i1D3.
What are the key properties of 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 159934935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).