2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid

C12H11F2NO3 — CID 19434530

IUPAC2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid
SMILESO=CN(CC(=O)O)C1Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C12H11F2NO3/c13-10-3-7-1-9(2-8(7)4-11(10)14)15(6-16)5-12(17)18/h3-4,6,9H,1-2,5H2,(H,17,18)
InChIKeyVGHDRRRVKPUBJE-UHFFFAOYSA-N
MW255.22 g/mol
LogP0.98
Rot. Bonds4

About 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid

2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid (PubChem CID 19434530) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid
PubChem CID19434530
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid
SMILESO=CN(CC(=O)O)C1Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C12H11F2NO3/c13-10-3-7-1-9(2-8(7)4-11(10)14)15(6-16)5-12(17)18/h3-4,6,9H,1-2,5H2,(H,17,18)
InChIKeyVGHDRRRVKPUBJE-UHFFFAOYSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid?
The IUPAC name of 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid (CID 19434530) is 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid.
What is the SMILES notation for 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid?
The canonical SMILES for 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid is O=CN(CC(=O)O)C1Cc2cc(F)c(F)cc2C1.
What is the InChIKey of 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid?
The InChIKey is VGHDRRRVKPUBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-10-3-7-1-9(2-8(7)4-11(10)14)15(6-16)5-12(17)18/h3-4,6,9H,1-2,5H2,(H,17,18).
What are the key properties of 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid?
2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid has a molecular weight of 255.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid is sourced from PubChem (CID 19434530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).