2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone

C16H19BrF2O — CID 106266107

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCC(C(=O)Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H19BrF2O/c1-16(2)7-5-10(6-8-16)14(20)9-11-13(18)4-3-12(17)15(11)19/h3-4,10H,5-9H2,1-2H3
InChIKeyVTJVDJOIQZAXRM-UHFFFAOYSA-N
MW345.23 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone (PubChem CID 106266107) has the molecular formula C16H19BrF2O and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
PubChem CID106266107
Molecular FormulaC16H19BrF2O
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCC(C(=O)Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H19BrF2O/c1-16(2)7-5-10(6-8-16)14(20)9-11-13(18)4-3-12(17)15(11)19/h3-4,10H,5-9H2,1-2H3
InChIKeyVTJVDJOIQZAXRM-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 114166030
2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone (CID 106266107) is 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone is CC1(C)CCC(C(=O)Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone?
The InChIKey is VTJVDJOIQZAXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2O/c1-16(2)7-5-10(6-8-16)14(20)9-11-13(18)4-3-12(17)15(11)19/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone has a molecular weight of 345.23 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-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 106266107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).