dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

C19H14F3NO5 — CID 135003355

IUPACdimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C19H14F3NO5/c1-27-17(25)12-9-11(16(24)19(20,21)22)14-8-7-10-5-3-4-6-13(10)23(14)15(12)18(26)28-2/h3-9,14H,1-2H3
InChIKeyDKZKRZDDXJYFMY-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.56
Rot. Bonds3

About dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (PubChem CID 135003355) has the molecular formula C19H14F3NO5 and a molecular weight of 393.32 g/mol. Its IUPAC name is dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
PubChem CID135003355
Molecular FormulaC19H14F3NO5
Molecular Weight393.32 g/mol
Exact Mass393.08
IUPAC Namedimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C19H14F3NO5/c1-27-17(25)12-9-11(16(24)19(20,21)22)14-8-7-10-5-3-4-6-13(10)23(14)15(12)18(26)28-2/h3-9,14H,1-2H3
InChIKeyDKZKRZDDXJYFMY-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (CID 135003355) is dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The InChIKey is DKZKRZDDXJYFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5/c1-27-17(25)12-9-11(16(24)19(20,21)22)14-8-7-10-5-3-4-6-13(10)23(14)15(12)18(26)28-2/h3-9,14H,1-2H3.
What are the key properties of dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate has a molecular weight of 393.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is sourced from PubChem (CID 135003355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).