1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone

C13H16BrFO3 — CID 177064336

IUPAC1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1c(C)cc(Br)cc1F
InChIInChI=1S/C13H16BrFO3/c1-4-17-13(18-5-2)12(16)11-8(3)6-9(14)7-10(11)15/h6-7,13H,4-5H2,1-3H3
InChIKeyWIUSQDRVXOPAIW-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone

1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone (PubChem CID 177064336) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone
PubChem CID177064336
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1c(C)cc(Br)cc1F
InChIInChI=1S/C13H16BrFO3/c1-4-17-13(18-5-2)12(16)11-8(3)6-9(14)7-10(11)15/h6-7,13H,4-5H2,1-3H3
InChIKeyWIUSQDRVXOPAIW-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-6-methylbenzamide
CID 59473773
1-(4-bromo-2,6-difluorophenyl)-2-ethoxyethanone
CID 115782966
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
CID 118924355
1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
CID 146011121
(4-bromo-2,6-difluorophenyl)-(2-ethoxyphenyl)methanone
CID 114971145
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
1-(4-bromo-2-fluoro-6-hydroxyphenyl)butan-1-one
CID 90298147
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
CID 65469572
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone?
The IUPAC name of 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone (CID 177064336) is 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1c(C)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone?
The InChIKey is WIUSQDRVXOPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-4-17-13(18-5-2)12(16)11-8(3)6-9(14)7-10(11)15/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone?
1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone has a molecular weight of 319.17 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone is sourced from PubChem (CID 177064336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).