4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid

C7H5BrF3NO3 — CID 164646554

IUPAC4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCC(F)(F)F)o1
InChIInChI=1S/C7H5BrF3NO3/c8-3-1-4(6(13)14)15-5(3)12-2-7(9,10)11/h1,12H,2H2,(H,13,14)
InChIKeyJPLUBWFLPDTRLU-UHFFFAOYSA-N
MW288.02 g/mol
LogP2.71
Rot. Bonds3

About 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid

4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid (PubChem CID 164646554) has the molecular formula C7H5BrF3NO3 and a molecular weight of 288.02 g/mol. Its IUPAC name is 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid
PubChem CID164646554
Molecular FormulaC7H5BrF3NO3
Molecular Weight288.02 g/mol
Exact Mass286.94
IUPAC Name4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCC(F)(F)F)o1
InChIInChI=1S/C7H5BrF3NO3/c8-3-1-4(6(13)14)15-5(3)12-2-7(9,10)11/h1,12H,2H2,(H,13,14)
InChIKeyJPLUBWFLPDTRLU-UHFFFAOYSA-N
XLogP2.71
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.02
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid (CID 164646554) is 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid is O=C(O)c1cc(Br)c(NCC(F)(F)F)o1.
What is the InChIKey of 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid?
The InChIKey is JPLUBWFLPDTRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO3/c8-3-1-4(6(13)14)15-5(3)12-2-7(9,10)11/h1,12H,2H2,(H,13,14).
What are the key properties of 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid?
4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid has a molecular weight of 288.02 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2,2-trifluoroethylamino)furan-2-carboxylic acid is sourced from PubChem (CID 164646554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).