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

C13H22FNO2 — CID 81114006

IUPAC1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1CCCF
InChIInChI=1S/C13H22FNO2/c14-8-3-9-15-11-5-2-1-4-10(11)6-7-12(15)13(16)17/h10-12H,1-9H2,(H,16,17)
InChIKeyPFAOZHJWDUMBMX-UHFFFAOYSA-N
MW243.32 g/mol
LogP2.45
Rot. Bonds4

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

1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 81114006) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID81114006
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1CCCF
InChIInChI=1S/C13H22FNO2/c14-8-3-9-15-11-5-2-1-4-10(11)6-7-12(15)13(16)17/h10-12H,1-9H2,(H,16,17)
InChIKeyPFAOZHJWDUMBMX-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 81114006) is 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is PFAOZHJWDUMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c14-8-3-9-15-11-5-2-1-4-10(11)6-7-12(15)13(16)17/h10-12H,1-9H2,(H,16,17).
What are the key properties of 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 243.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 81114006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).