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

C11H18FNO2 — CID 80694630

IUPAC1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCF
InChIInChI=1S/C11H18FNO2/c12-5-6-13-9-4-2-1-3-8(9)7-10(13)11(14)15/h8-10H,1-7H2,(H,14,15)
InChIKeyZNCYDPLJFMDDHU-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.67
Rot. Bonds3

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

1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 80694630) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID80694630
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCF
InChIInChI=1S/C11H18FNO2/c12-5-6-13-9-4-2-1-3-8(9)7-10(13)11(14)15/h8-10H,1-7H2,(H,14,15)
InChIKeyZNCYDPLJFMDDHU-UHFFFAOYSA-N
XLogP1.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 80694630) is 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZNCYDPLJFMDDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO2/c12-5-6-13-9-4-2-1-3-8(9)7-10(13)11(14)15/h8-10H,1-7H2,(H,14,15).
What are the key properties of 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 215.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 80694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).