lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate

C18H15F6LiN2O8 — CID 159835780

IUPAClithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)c1cc2occ(C(F)(F)F)c2[nH]1.O.O=C(O)c1cc2occ(C(F)(F)F)c2[nH]1.[Li+].[OH-]
InChIInChI=1S/C10H8F3NO3.C8H4F3NO3.Li.2H2O/c1-2-16-9(15)6-3-7-8(14-6)5(4-17-7)10(11,12)13;9-8(10,11)3-2-15-5-1-4(7(13)14)12-6(3)5;;;/h3-4,14H,2H2,1H3;1-2,12H,(H,13,14);;2*1H2/q;;+1;;/p-1
InChIKeyUBEJPHKWJRDKGB-UHFFFAOYSA-M
MW508.25 g/mol
LogP1.44
Rot. Bonds3

About lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate

lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate (PubChem CID 159835780) has the molecular formula C18H15F6LiN2O8 and a molecular weight of 508.25 g/mol. Its IUPAC name is lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
PubChem CID159835780
Molecular FormulaC18H15F6LiN2O8
Molecular Weight508.25 g/mol
Exact Mass508.09
IUPAC Namelithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)c1cc2occ(C(F)(F)F)c2[nH]1.O.O=C(O)c1cc2occ(C(F)(F)F)c2[nH]1.[Li+].[OH-]
InChIInChI=1S/C10H8F3NO3.C8H4F3NO3.Li.2H2O/c1-2-16-9(15)6-3-7-8(14-6)5(4-17-7)10(11,12)13;9-8(10,11)3-2-15-5-1-4(7(13)14)12-6(3)5;;;/h3-4,14H,2H2,1H3;1-2,12H,(H,13,14);;2*1H2/q;;+1;;/p-1
InChIKeyUBEJPHKWJRDKGB-UHFFFAOYSA-M
XLogP1.44
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate with MolForge

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Related Compounds

3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 161174395
ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 59648581
ethyl 3-[(E)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 59648476
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
CID 166609325
5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90039315
3-methoxycarbonyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 138007640
3-hydroxy-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 91411314
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
3-cyano-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 66963304
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
ethyl 4-oxo-1H-[1]benzofuro[3,2-b]pyridine-2-carboxylate
CID 10777524
5-amino-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 82386002

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate (CID 159835780) is lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate is CCOC(=O)c1cc2occ(C(F)(F)F)c2[nH]1.O.O=C(O)c1cc2occ(C(F)(F)F)c2[nH]1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate?
The InChIKey is UBEJPHKWJRDKGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F3NO3.C8H4F3NO3.Li.2H2O/c1-2-16-9(15)6-3-7-8(14-6)5(4-17-7)10(11,12)13;9-8(10,11)3-2-15-5-1-4(7(13)14)12-6(3)5;;;/h3-4,14H,2H2,1H3;1-2,12H,(H,13,14);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate?
lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate has a molecular weight of 508.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 159835780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).