2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone

C16H20BrFO — CID 107186821

IUPAC2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCCCC1C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H20BrFO/c1-16(2)8-4-3-5-13(16)15(19)9-11-6-7-12(17)10-14(11)18/h6-7,10,13H,3-5,8-9H2,1-2H3
InChIKeyITGJROZRRQEIJR-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.92
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone

2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone (PubChem CID 107186821) has the molecular formula C16H20BrFO and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
PubChem CID107186821
Molecular FormulaC16H20BrFO
Molecular Weight327.24 g/mol
Exact Mass326.07
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCCCC1C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H20BrFO/c1-16(2)8-4-3-5-13(16)15(19)9-11-6-7-12(17)10-14(11)18/h6-7,10,13H,3-5,8-9H2,1-2H3
InChIKeyITGJROZRRQEIJR-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-(4-bromo-2-fluorophenyl)-1-(1-methylcyclopentyl)ethanone
CID 114968454
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107186738
1-(6-azaspiro[2.5]octan-2-yl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116573221
2-(2-chloro-3-fluorophenyl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187410
2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450671
1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116592499
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
1-(1-aminocyclobutyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116598573
3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457440
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116707049

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone (CID 107186821) is 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone is CC1(C)CCCCC1C(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone?
The InChIKey is ITGJROZRRQEIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO/c1-16(2)8-4-3-5-13(16)15(19)9-11-6-7-12(17)10-14(11)18/h6-7,10,13H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone?
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone has a molecular weight of 327.24 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 107186821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).