2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone

C16H21ClFNO — CID 115983535

IUPAC2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cccc(F)c2Cl)CCCCC1
InChIInChI=1S/C16H21ClFNO/c1-19(2)16(9-4-3-5-10-16)14(20)11-12-7-6-8-13(18)15(12)17/h6-8H,3-5,9-11H2,1-2H3
InChIKeyWMVSOXXKTRXGIS-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.86
Rot. Bonds4

About 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone

2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone (PubChem CID 115983535) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
PubChem CID115983535
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cccc(F)c2Cl)CCCCC1
InChIInChI=1S/C16H21ClFNO/c1-19(2)16(9-4-3-5-10-16)14(20)11-12-7-6-8-13(18)15(12)17/h6-8H,3-5,9-11H2,1-2H3
InChIKeyWMVSOXXKTRXGIS-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-3-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone
CID 112653397
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063235
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066408
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
2-(2-chloro-3-fluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 115983494
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
(2,6-difluorophenyl)-[1-(dimethylamino)cyclohexyl]methanone
CID 79066034
1-[1-(dimethylamino)cycloheptyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347296
2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 82920793
1-(1-adamantyl)-2-(2-chloro-3-fluorophenyl)ethanone
CID 115983489
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone (CID 115983535) is 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone is CN(C)C1(C(=O)Cc2cccc(F)c2Cl)CCCCC1.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The InChIKey is WMVSOXXKTRXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-19(2)16(9-4-3-5-10-16)14(20)11-12-7-6-8-13(18)15(12)17/h6-8H,3-5,9-11H2,1-2H3.
What are the key properties of 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone has a molecular weight of 297.80 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone is sourced from PubChem (CID 115983535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).