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

C13H11F3N2O3 — CID 64624372

IUPACethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1OCC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)10-11(21-7-13(14,15)16)8-5-3-4-6-9(8)17-18-10/h3-6H,2,7H2,1H3
InChIKeyPTSFGNUMQCCSSH-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.75
Rot. Bonds4

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

ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate (PubChem CID 64624372) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate
PubChem CID64624372
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1OCC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)10-11(21-7-13(14,15)16)8-5-3-4-6-9(8)17-18-10/h3-6H,2,7H2,1H3
InChIKeyPTSFGNUMQCCSSH-UHFFFAOYSA-N
XLogP2.75
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate (CID 64624372) is ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1OCC(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate?
The InChIKey is PTSFGNUMQCCSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-12(19)10-11(21-7-13(14,15)16)8-5-3-4-6-9(8)17-18-10/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate?
ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylate is sourced from PubChem (CID 64624372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).