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

C17H21F2NO — CID 43228979

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO/c18-14-5-6-16(19)15(9-14)17(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2
InChIKeyOFZVRAFJJQTXEL-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.66
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone (PubChem CID 43228979) 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-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
PubChem CID43228979
Molecular FormulaC17H21F2NO
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO/c18-14-5-6-16(19)15(9-14)17(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2
InChIKeyOFZVRAFJJQTXEL-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(2,5-difluorophenyl)ethanone
CID 62029769
1-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43219785
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
1-(2,5-difluorophenyl)-2-thiomorpholin-4-ylethanone
CID 62053520
1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
CID 62619210
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43228989
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone (CID 43228979) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone is O=C(CN1CCC2CCCCC2C1)c1cc(F)ccc1F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone?
The InChIKey is OFZVRAFJJQTXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c18-14-5-6-16(19)15(9-14)17(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone has a molecular weight of 293.36 g/mol, XLogP of 3.66, 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-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 43228979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).