1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one

C12H19F2NO — CID 58122783

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C12H19F2NO/c1-12(13,14)11(16)15-8-4-6-9-5-2-3-7-10(9)15/h9-10H,2-8H2,1H3
InChIKeyFKGLSHBHOSGYOI-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.82
Rot. Bonds1

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one (PubChem CID 58122783) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one
PubChem CID58122783
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C12H19F2NO/c1-12(13,14)11(16)15-8-4-6-9-5-2-3-7-10(9)15/h9-10H,2-8H2,1H3
InChIKeyFKGLSHBHOSGYOI-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one (CID 58122783) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one is CC(F)(F)C(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one?
The InChIKey is FKGLSHBHOSGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-12(13,14)11(16)15-8-4-6-9-5-2-3-7-10(9)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one is sourced from PubChem (CID 58122783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).