1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C12H20FNO2 — CID 80694790

IUPAC1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1CCF
InChIInChI=1S/C12H20FNO2/c13-7-8-14-10-4-2-1-3-9(10)5-6-11(14)12(15)16/h9-11H,1-8H2,(H,15,16)
InChIKeyYKVXQKPTZNTBAF-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.06
Rot. Bonds3

About 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 80694790) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID80694790
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1CCF
InChIInChI=1S/C12H20FNO2/c13-7-8-14-10-4-2-1-3-9(10)5-6-11(14)12(15)16/h9-11H,1-8H2,(H,15,16)
InChIKeyYKVXQKPTZNTBAF-UHFFFAOYSA-N
XLogP2.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 80694790) is 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is YKVXQKPTZNTBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO2/c13-7-8-14-10-4-2-1-3-9(10)5-6-11(14)12(15)16/h9-11H,1-8H2,(H,15,16).
What are the key properties of 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 229.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 80694790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).