1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H18F3NO3 — CID 66470105

IUPAC1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCOC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)19-6-5-16-9-4-2-1-3-8(9)7-10(16)11(17)18/h8-10H,1-7H2,(H,17,18)
InChIKeyISCTYEZKZHZPIA-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470105) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470105
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCOC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)19-6-5-16-9-4-2-1-3-8(9)7-10(16)11(17)18/h8-10H,1-7H2,(H,17,18)
InChIKeyISCTYEZKZHZPIA-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470105) is 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CCOC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ISCTYEZKZHZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)19-6-5-16-9-4-2-1-3-8(9)7-10(16)11(17)18/h8-10H,1-7H2,(H,17,18).
What are the key properties of 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).