ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate

C13H12F3N3O2 — CID 64624179

IUPACethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-10(17-7-13(14,15)16)8-5-3-4-6-9(8)18-19-11/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIGDKYXDIBXQKDV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate

ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate (PubChem CID 64624179) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
PubChem CID64624179
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-10(17-7-13(14,15)16)8-5-3-4-6-9(8)18-19-11/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIGDKYXDIBXQKDV-UHFFFAOYSA-N
XLogP2.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
CID 64624176
ethyl 4-(cyclobutylmethylamino)cinnoline-3-carboxylate
CID 64624185
ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
CID 65313889
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967
ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
CID 133406275
ethyl 4-(cyclobutylamino)cinnoline-3-carboxylate
CID 64624194
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
CID 49429094
ethyl 4-[methyl(2-methylprop-2-enyl)amino]cinnoline-3-carboxylate
CID 115967641
ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
CID 104552290
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate (CID 64624179) is ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1NCC(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate?
The InChIKey is IGDKYXDIBXQKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-10(17-7-13(14,15)16)8-5-3-4-6-9(8)18-19-11/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate?
ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate is sourced from PubChem (CID 64624179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).