1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone

C11H17F2NO — CID 103516130

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H17F2NO/c12-10(13)11(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-10H,1-7H2/t8-,9-/m1/s1
InChIKeyKVFFUEYDCWFLAF-RKDXNWHRSA-N
MW217.26 g/mol
LogP2.43
Rot. Bonds1

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone (PubChem CID 103516130) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone
PubChem CID103516130
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H17F2NO/c12-10(13)11(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-10H,1-7H2/t8-,9-/m1/s1
InChIKeyKVFFUEYDCWFLAF-RKDXNWHRSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone (CID 103516130) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone is O=C(C(F)F)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone?
The InChIKey is KVFFUEYDCWFLAF-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17F2NO/c12-10(13)11(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-10H,1-7H2/t8-,9-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone has a molecular weight of 217.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 103516130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).