2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone

C16H20BrFO — CID 65402932

IUPAC2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
SMILESCCC1CCCC(C(=O)Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C16H20BrFO/c1-2-11-4-3-5-12(8-11)16(19)10-13-9-14(17)6-7-15(13)18/h6-7,9,11-12H,2-5,8,10H2,1H3
InChIKeyXNSXYBBKMWFMML-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.92
Rot. Bonds4

About 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone

2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone (PubChem CID 65402932) has the molecular formula C16H20BrFO and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
PubChem CID65402932
Molecular FormulaC16H20BrFO
Molecular Weight327.24 g/mol
Exact Mass326.07
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
SMILESCCC1CCCC(C(=O)Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C16H20BrFO/c1-2-11-4-3-5-12(8-11)16(19)10-13-9-14(17)6-7-15(13)18/h6-7,9,11-12H,2-5,8,10H2,1H3
InChIKeyXNSXYBBKMWFMML-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
2-(2,4-difluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 64560411
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423697
1-[4-(aminomethyl)cyclohexyl]-2-(5-bromo-2-fluorophenyl)ethanone
CID 116592532
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65151856
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
1-(2-aminocycloheptyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 116595335

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone (CID 65402932) is 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone is CCC1CCCC(C(=O)Cc2cc(Br)ccc2F)C1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone?
The InChIKey is XNSXYBBKMWFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO/c1-2-11-4-3-5-12(8-11)16(19)10-13-9-14(17)6-7-15(13)18/h6-7,9,11-12H,2-5,8,10H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone?
2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone has a molecular weight of 327.24 g/mol, XLogP of 4.92, 4 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-(3-ethylcyclohexyl)ethanone is sourced from PubChem (CID 65402932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).