(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate

C16H12F3NO3 — CID 118947478

IUPAC(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC2=C(NC1)c1ccccc1CC2
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)15(22)23-14(21)11-7-10-6-5-9-3-1-2-4-12(9)13(10)20-8-11/h1-4,7,20H,5-6,8H2
InChIKeyUUDKPJGTJUPVBK-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.51
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate (PubChem CID 118947478) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate
PubChem CID118947478
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC2=C(NC1)c1ccccc1CC2
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)15(22)23-14(21)11-7-10-6-5-9-3-1-2-4-12(9)13(10)20-8-11/h1-4,7,20H,5-6,8H2
InChIKeyUUDKPJGTJUPVBK-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate (CID 118947478) is (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CC2=C(NC1)c1ccccc1CC2.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate?
The InChIKey is UUDKPJGTJUPVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)15(22)23-14(21)11-7-10-6-5-9-3-1-2-4-12(9)13(10)20-8-11/h1-4,7,20H,5-6,8H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate has a molecular weight of 323.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 118947478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).