amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate

C13H12F3NO4 — CID 90867484

IUPACamino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate
SMILESCC1(C(=O)ON)Cc2ccccc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-12(10(18)21-17)6-7-4-2-3-5-8(7)9(12)20-11(19)13(14,15)16/h2-5,9H,6,17H2,1H3
InChIKeyNCFXVRIETWZEFV-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.81
Rot. Bonds2

About amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate

amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate (PubChem CID 90867484) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameamino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate
PubChem CID90867484
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Nameamino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate
SMILESCC1(C(=O)ON)Cc2ccccc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-12(10(18)21-17)6-7-4-2-3-5-8(7)9(12)20-11(19)13(14,15)16/h2-5,9H,6,17H2,1H3
InChIKeyNCFXVRIETWZEFV-UHFFFAOYSA-N
XLogP1.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate?
The IUPAC name of amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate (CID 90867484) is amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate is CC1(C(=O)ON)Cc2ccccc2C1OC(=O)C(F)(F)F.
What is the InChIKey of amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate?
The InChIKey is NCFXVRIETWZEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-12(10(18)21-17)6-7-4-2-3-5-8(7)9(12)20-11(19)13(14,15)16/h2-5,9H,6,17H2,1H3.
What are the key properties of amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate?
amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyl-1-(2,2,2-trifluoroacetyl)oxy-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 90867484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).