2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone

C17H23BrFNO — CID 79063369

IUPAC2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2ccc(F)c(Br)c2)CCCCCC1
InChIInChI=1S/C17H23BrFNO/c1-20(2)17(9-5-3-4-6-10-17)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyKFVBGFVQLZBGNV-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.35
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone (PubChem CID 79063369) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
PubChem CID79063369
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2ccc(F)c(Br)c2)CCCCCC1
InChIInChI=1S/C17H23BrFNO/c1-20(2)17(9-5-3-4-6-10-17)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyKFVBGFVQLZBGNV-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 82920793
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066408
1-[1-(dimethylamino)cyclopentyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 79067931
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
2-(3-bromo-4-fluorophenyl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568586
2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750208
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066042
1-[1-(dimethylamino)cyclopentyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 79057674

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone (CID 79063369) is 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone is CN(C)C1(C(=O)Cc2ccc(F)c(Br)c2)CCCCCC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The InChIKey is KFVBGFVQLZBGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-20(2)17(9-5-3-4-6-10-17)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone has a molecular weight of 356.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone is sourced from PubChem (CID 79063369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).