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

C17H21F2NO — CID 43228924

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCC2CCCCC21)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO/c18-13-7-8-14(15(19)10-13)17(21)11-20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2
InChIKeyUDNJTORTHPVFGK-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-(2,4-difluorophenyl)ethanone

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone (PubChem CID 43228924) 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-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
PubChem CID43228924
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-(2,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCC2CCCCC21)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO/c18-13-7-8-14(15(19)10-13)17(21)11-20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11H2
InChIKeyUDNJTORTHPVFGK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
CID 102727225
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 82749840
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699329
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 102727232
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43228932
2-(4-aminopiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62029010
2-cyclopentylsulfanyl-1-(2,4-difluorophenyl)ethanone
CID 55178865
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-cycloheptyl-1-(2,4-difluorophenyl)ethanone
CID 114457285

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone (CID 43228924) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone is O=C(CN1CCCC2CCCCC21)c1ccc(F)cc1F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone?
The InChIKey is UDNJTORTHPVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c18-13-7-8-14(15(19)10-13)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-(2,4-difluorophenyl)ethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-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-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 43228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).