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

C17H21F2NO — CID 43228918

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCC2CCCCC21)c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO/c18-14-8-7-13(10-15(14)19)17(21)11-20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2
InChIKeyWOBAVVSDAPMIRZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.80
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone (PubChem CID 43228918) has the molecular formula C17H21F2NO and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
PubChem CID43228918
Molecular FormulaC17H21F2NO
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCC2CCCCC21)c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO/c18-14-8-7-13(10-15(14)19)17(21)11-20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2
InChIKeyWOBAVVSDAPMIRZ-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62036321
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 65319733
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 102727266
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 11931084
2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513704
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone (CID 43228918) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone is O=C(CN1CCCC2CCCCC21)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone?
The InChIKey is WOBAVVSDAPMIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c18-14-8-7-13(10-15(14)19)17(21)11-20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone has a molecular weight of 293.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 43228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).