ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate

C19H12F3N3O2 — CID 100955441

IUPACethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1-c1ccc(C#N)cc1
InChIInChI=1S/C19H12F3N3O2/c1-2-27-18(26)17-16(12-5-3-11(10-23)4-6-12)24-14-8-7-13(19(20,21)22)9-15(14)25-17/h3-9H,2H2,1H3
InChIKeyKOXWXBWFVOCFCX-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.36
Rot. Bonds3

About ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate

ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate (PubChem CID 100955441) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
PubChem CID100955441
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Nameethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1-c1ccc(C#N)cc1
InChIInChI=1S/C19H12F3N3O2/c1-2-27-18(26)17-16(12-5-3-11(10-23)4-6-12)24-14-8-7-13(19(20,21)22)9-15(14)25-17/h3-9H,2H2,1H3
InChIKeyKOXWXBWFVOCFCX-UHFFFAOYSA-N
XLogP4.36
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 143398129
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 143398058
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
CID 101059049
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate
CID 154264775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate (CID 100955441) is ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate?
The InChIKey is KOXWXBWFVOCFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c1-2-27-18(26)17-16(12-5-3-11(10-23)4-6-12)24-14-8-7-13(19(20,21)22)9-15(14)25-17/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate?
ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate has a molecular weight of 371.32 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate is sourced from PubChem (CID 100955441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).