2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone

C16H21BrFNO — CID 79066408

IUPAC2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C16H21BrFNO/c1-19(2)16(8-4-3-5-9-16)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeySZTQTBHNGZWMAD-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.96
Rot. Bonds4

About 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone

2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone (PubChem CID 79066408) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
PubChem CID79066408
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C16H21BrFNO/c1-19(2)16(8-4-3-5-9-16)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeySZTQTBHNGZWMAD-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
2-(5-bromo-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067763
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 82920793
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
1-[1-(dimethylamino)cycloheptyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347296
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 115983535
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79074487
1-[1-(dimethylamino)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347290
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 106827402

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone (CID 79066408) is 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone is CN(C)C1(C(=O)Cc2cc(Br)ccc2F)CCCCC1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
The InChIKey is SZTQTBHNGZWMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-19(2)16(8-4-3-5-9-16)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone?
2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone has a molecular weight of 342.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone is sourced from PubChem (CID 79066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).