2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone

C16H20BrFO — CID 80602139

IUPAC2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
SMILESO=C(Cc1cc(Br)ccc1F)C1CCCCCCC1
InChIInChI=1S/C16H20BrFO/c17-14-8-9-15(18)13(10-14)11-16(19)12-6-4-2-1-3-5-7-12/h8-10,12H,1-7,11H2
InChIKeyFXHMFSHYSUQPHF-UHFFFAOYSA-N
MW327.24 g/mol
LogP5.06
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone

2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone (PubChem CID 80602139) has the molecular formula C16H20BrFO and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
PubChem CID80602139
Molecular FormulaC16H20BrFO
Molecular Weight327.24 g/mol
Exact Mass326.07
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
SMILESO=C(Cc1cc(Br)ccc1F)C1CCCCCCC1
InChIInChI=1S/C16H20BrFO/c17-14-8-9-15(18)13(10-14)11-16(19)12-6-4-2-1-3-5-7-12/h8-10,12H,1-7,11H2
InChIKeyFXHMFSHYSUQPHF-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
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2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
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1-[4-(aminomethyl)cyclohexyl]-2-(5-bromo-2-fluorophenyl)ethanone
CID 116592532
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
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1-(2-aminocycloheptyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 116595335
2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 65402932
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
2-(4-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 114853673
(5-bromo-2-fluorophenyl)-cyclohexylmethanone
CID 79742820
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CID 116559176

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone (CID 80602139) is 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone is O=C(Cc1cc(Br)ccc1F)C1CCCCCCC1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone?
The InChIKey is FXHMFSHYSUQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO/c17-14-8-9-15(18)13(10-14)11-16(19)12-6-4-2-1-3-5-7-12/h8-10,12H,1-7,11H2.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone?
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone has a molecular weight of 327.24 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone is sourced from PubChem (CID 80602139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).