tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid

C41H28Cl3F9N8O8 — CID 161162004

IUPACtert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1
InChIInChI=1S/C14H12ClF3N2O2.2C10H4ClF3N2O2.C7H8N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18;2*11-8-7(10(12,13)14)15-5-2-1-4(9(17)18)3-6(5)16-8;8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H3;2*1-3H,(H,17,18);1-3H,8-9H2,(H,10,11)
InChIKeyUQARYYGSFDGOTA-UHFFFAOYSA-N
MW1038.06 g/mol
LogP10.81
Rot. Bonds4

About tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid

tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid (PubChem CID 161162004) has the molecular formula C41H28Cl3F9N8O8 and a molecular weight of 1038.06 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid
PubChem CID161162004
Molecular FormulaC41H28Cl3F9N8O8
Molecular Weight1038.06 g/mol
Exact Mass1036.10
IUPAC Nametert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1
InChIInChI=1S/C14H12ClF3N2O2.2C10H4ClF3N2O2.C7H8N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18;2*11-8-7(10(12,13)14)15-5-2-1-4(9(17)18)3-6(5)16-8;8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H3;2*1-3H,(H,17,18);1-3H,8-9H2,(H,10,11)
InChIKeyUQARYYGSFDGOTA-UHFFFAOYSA-N
XLogP10.81
TPSA267.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.06
LogP ≤ 510.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid?
The IUPAC name of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid (CID 161162004) is tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid.
What is the SMILES notation for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid?
The canonical SMILES for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid is CC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.O=C(O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.
What is the InChIKey of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid?
The InChIKey is UQARYYGSFDGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2.2C10H4ClF3N2O2.C7H8N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18;2*11-8-7(10(12,13)14)15-5-2-1-4(9(17)18)3-6(5)16-8;8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H3;2*1-3H,(H,17,18);1-3H,8-9H2,(H,10,11).
What are the key properties of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid?
tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid has a molecular weight of 1038.06 g/mol, XLogP of 10.81, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate;bis(3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylic acid);3,4-diaminobenzoic acid is sourced from PubChem (CID 161162004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).