1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone

C17H21ClFNO — CID 103042596

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H21ClFNO/c18-13-9-11(5-7-14(13)19)10-17(21)16-8-6-12-3-1-2-4-15(12)20-16/h5,7,9,12,15-16,20H,1-4,6,8,10H2
InChIKeyGSPJRALVFSSPHM-UHFFFAOYSA-N
MW309.81 g/mol
LogP3.90
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042596) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042596
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H21ClFNO/c18-13-9-11(5-7-14(13)19)10-17(21)16-8-6-12-3-1-2-4-15(12)20-16/h5,7,9,12,15-16,20H,1-4,6,8,10H2
InChIKeyGSPJRALVFSSPHM-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 116586065
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
CID 116586076
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042704
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(4-bromophenyl)ethanone
CID 116549280
N-(2-chloro-5-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 107528545
3-(3-chloro-4-fluorophenyl)-1-cyclopentylpropan-1-one
CID 103038591
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935331

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042596) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)c(Cl)c1)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is GSPJRALVFSSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c18-13-9-11(5-7-14(13)19)10-17(21)16-8-6-12-3-1-2-4-15(12)20-16/h5,7,9,12,15-16,20H,1-4,6,8,10H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 309.81 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).