2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione

C17H20BrFO4 — CID 134426705

IUPAC2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(c2c(F)cc(Br)cc2OCCOC)C1=O
InChIInChI=1S/C17H20BrFO4/c1-3-10-4-5-13(20)16(17(10)21)15-12(19)8-11(18)9-14(15)23-7-6-22-2/h8-10,16H,3-7H2,1-2H3
InChIKeyBBOHTXCQJMDHIG-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione

2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione (PubChem CID 134426705) has the molecular formula C17H20BrFO4 and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione
PubChem CID134426705
Molecular FormulaC17H20BrFO4
Molecular Weight387.25 g/mol
Exact Mass386.05
IUPAC Name2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(c2c(F)cc(Br)cc2OCCOC)C1=O
InChIInChI=1S/C17H20BrFO4/c1-3-10-4-5-13(20)16(17(10)21)15-12(19)8-11(18)9-14(15)23-7-6-22-2/h8-10,16H,3-7H2,1-2H3
InChIKeyBBOHTXCQJMDHIG-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione
CID 146589908
4-ethyl-2-methylcyclohexane-1,3-dione
CID 130029472
methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
CID 118421284
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
1-(5-bromo-2,3-difluorophenoxy)-3-methoxypropan-2-one
CID 107508257
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
2-(5-bromo-2,3-difluorophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 107098987
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one
CID 114032139
5-bromo-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]benzene
CID 134464969
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione?
The IUPAC name of 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione (CID 134426705) is 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione is CCC1CCC(=O)C(c2c(F)cc(Br)cc2OCCOC)C1=O.
What is the InChIKey of 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione?
The InChIKey is BBOHTXCQJMDHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFO4/c1-3-10-4-5-13(20)16(17(10)21)15-12(19)8-11(18)9-14(15)23-7-6-22-2/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione?
2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione has a molecular weight of 387.25 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione is sourced from PubChem (CID 134426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).