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

C11H16F3NO — CID 102728868

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@H]2CCCC[C@H]21)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-7-3-5-8-4-1-2-6-9(8)15/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyMAWPTHSOUMYTBJ-RKDXNWHRSA-N
MW235.25 g/mol
LogP2.73
Rot. Bonds

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 102728868) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone
PubChem CID102728868
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@H]2CCCC[C@H]21)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-7-3-5-8-4-1-2-6-9(8)15/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyMAWPTHSOUMYTBJ-RKDXNWHRSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.73
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]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone (CID 102728868) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC[C@H]2CCCC[C@H]21)C(F)(F)F.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is MAWPTHSOUMYTBJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-7-3-5-8-4-1-2-6-9(8)15/h8-9H,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]-2,2,2-trifluoroethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 235.25 g/mol, XLogP of 2.73, 0 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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102728868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).