1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C11H14F3NO3 — CID 60759846

IUPAC1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)10(18)15-7-4-2-1-3-6(7)5-8(15)9(16)17/h6-8H,1-5H2,(H,16,17)
InChIKeyOTCZZOJSMGMULE-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.79
Rot. Bonds1

About 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 60759846) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID60759846
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)10(18)15-7-4-2-1-3-6(7)5-8(15)9(16)17/h6-8H,1-5H2,(H,16,17)
InChIKeyOTCZZOJSMGMULE-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 60759846) is 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OTCZZOJSMGMULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)10(18)15-7-4-2-1-3-6(7)5-8(15)9(16)17/h6-8H,1-5H2,(H,16,17).
What are the key properties of 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 60759846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).