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

C13H20F3NO — CID 97244732

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H20F3NO/c14-13(15,16)8-7-12(18)17-9-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyXKOBLIVHLWYVNY-GHMZBOCLSA-N
MW263.30 g/mol
LogP3.51
Rot. Bonds2

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 97244732) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID97244732
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H20F3NO/c14-13(15,16)8-7-12(18)17-9-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyXKOBLIVHLWYVNY-GHMZBOCLSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.51
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]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one (CID 97244732) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(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]-4,4,4-trifluorobutan-1-one?
The InChIKey is XKOBLIVHLWYVNY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20F3NO/c14-13(15,16)8-7-12(18)17-9-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2/t10-,11-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.51, 2 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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 97244732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).