2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone

C18H18F3NOS — CID 147454331

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)14-3-1-2-12-9-16(24-17(12)14)15(23)8-13-10-22-6-4-11(13)5-7-22/h1-3,9,11,13H,4-8,10H2/t13-/m0/s1
InChIKeyDYRGEZUIUNQNFM-ZDUSSCGKSA-N
MW353.41 g/mol
LogP4.83
Rot. Bonds3

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 147454331) has the molecular formula C18H18F3NOS and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
PubChem CID147454331
Molecular FormulaC18H18F3NOS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)14-3-1-2-12-9-16(24-17(12)14)15(23)8-13-10-22-6-4-11(13)5-7-22/h1-3,9,11,13H,4-8,10H2/t13-/m0/s1
InChIKeyDYRGEZUIUNQNFM-ZDUSSCGKSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone with MolForge

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Related Compounds

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10249506
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261136
2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-1-benzo[b]thiophen-2-yl-ethanone
CID 9971197
(1-Aza-bicyclo[2.2.2]oct-3-yl)-benzo[b]thiophen-2-yl-methanone
CID 44348669
1-(1-Benzothien-3-yl)-3-(1-piperidinyl)-1-propanone
CID 268638
3-(1-Aza-bicyclo[2.2.2]oct-3-yl)-1-benzo[b]thiophen-2-yl-propan-1-one
CID 44348691
2,8-Bis(4-piperidinobutyryl)dibenzothiophene
CID 12331784
4-(4-Methylpiperidin-1-yl)-1-[8-[4-(4-methylpiperidin-1-yl)butanoyl]dibenzothiophen-2-yl]butan-1-one
CID 12331785
Benzo[b]thiophen-2-yl(1-(cyclopropylmethyl)piperidin-3-yl)methanone
CID 121479072
1-Butanone, 1-benzo(b)thien-2-yl-4-(1-piperidinyl)-, hydrochloride
CID 3046048
1-Butanone, 1-benzo(b)thien-3-yl-4-(diethylamino)-, hydrobromide
CID 3046050
1-Butanone, 1-benzo(b)thien-3-yl-4-(dipropylamino)-, hydrobromide
CID 3046053

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone (CID 147454331) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is DYRGEZUIUNQNFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F3NOS/c19-18(20,21)14-3-1-2-12-9-16(24-17(12)14)15(23)8-13-10-22-6-4-11(13)5-7-22/h1-3,9,11,13H,4-8,10H2/t13-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone has a molecular weight of 353.41 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 147454331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).