2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate

C12H8F3NO3 — CID 139050187

IUPAC2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OCC(F)(F)F)=C(O)c2ccccc21
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)5-19-11(18)8-9(16)6-3-1-2-4-7(6)10(8)17/h1-4,16-17H,5H2/b16-9+
InChIKeyIEJCNIMHGUFCMI-CXUHLZMHSA-N
MW271.19 g/mol
LogP2.44
Rot. Bonds2

About 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate

2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate (PubChem CID 139050187) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
PubChem CID139050187
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OCC(F)(F)F)=C(O)c2ccccc21
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)5-19-11(18)8-9(16)6-3-1-2-4-7(6)10(8)17/h1-4,16-17H,5H2/b16-9+
InChIKeyIEJCNIMHGUFCMI-CXUHLZMHSA-N
XLogP2.44
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate (CID 139050187) is 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate is [H]/N=C1/C(C(=O)OCC(F)(F)F)=C(O)c2ccccc21.
What is the InChIKey of 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate?
The InChIKey is IEJCNIMHGUFCMI-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)5-19-11(18)8-9(16)6-3-1-2-4-7(6)10(8)17/h1-4,16-17H,5H2/b16-9+.
What are the key properties of 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate?
2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate is sourced from PubChem (CID 139050187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).