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

C15H15BrF2O — CID 114166027

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C15H15BrF2O/c1-9-2-4-10(5-3-9)14(19)8-11-13(17)7-6-12(16)15(11)18/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyZZFLIBQYRCFDHF-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.59
Rot. Bonds3

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

2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone (PubChem CID 114166027) has the molecular formula C15H15BrF2O and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
PubChem CID114166027
Molecular FormulaC15H15BrF2O
Molecular Weight329.18 g/mol
Exact Mass328.03
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C15H15BrF2O/c1-9-2-4-10(5-3-9)14(19)8-11-13(17)7-6-12(16)15(11)18/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyZZFLIBQYRCFDHF-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.59
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-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 103451060
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 103451073
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103451241
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106266355
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106267622
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone (CID 114166027) is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone is CC1CC=C(C(=O)Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone?
The InChIKey is ZZFLIBQYRCFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2O/c1-9-2-4-10(5-3-9)14(19)8-11-13(17)7-6-12(16)15(11)18/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone has a molecular weight of 329.18 g/mol, XLogP of 4.59, 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-methylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 114166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).