(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

C16H22F7NO2 — CID 596218

IUPAC(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2CCCCC2(C)N1C
InChIInChI=1S/C16H22F7NO2/c1-9-8-11(10-6-4-5-7-13(10,2)24(9)3)26-12(25)14(17,18)15(19,20)16(21,22)23/h9-11H,4-8H2,1-3H3
InChIKeyWAMAPXFNRYANFY-UHFFFAOYSA-N
MW393.34 g/mol
LogP4.40
Rot. Bonds3

About (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 596218) has the molecular formula C16H22F7NO2 and a molecular weight of 393.34 g/mol. Its IUPAC name is (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID596218
Molecular FormulaC16H22F7NO2
Molecular Weight393.34 g/mol
Exact Mass393.15
IUPAC Name(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2CCCCC2(C)N1C
InChIInChI=1S/C16H22F7NO2/c1-9-8-11(10-6-4-5-7-13(10,2)24(9)3)26-12(25)14(17,18)15(19,20)16(21,22)23/h9-11H,4-8H2,1-3H3
InChIKeyWAMAPXFNRYANFY-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 596218) is (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2CCCCC2(C)N1C.
What is the InChIKey of (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is WAMAPXFNRYANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F7NO2/c1-9-8-11(10-6-4-5-7-13(10,2)24(9)3)26-12(25)14(17,18)15(19,20)16(21,22)23/h9-11H,4-8H2,1-3H3.
What are the key properties of (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 393.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-4-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 596218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).