2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

C11H12BrFO3 — CID 62866207

IUPAC2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)C(C)Br)cc1OC
InChIInChI=1S/C11H12BrFO3/c1-6(12)11(14)7-4-9(15-2)10(16-3)5-8(7)13/h4-6H,1-3H3
InChIKeyHOTCPJKCBWBTAH-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.81
Rot. Bonds4

About 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (PubChem CID 62866207) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
PubChem CID62866207
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)C(C)Br)cc1OC
InChIInChI=1S/C11H12BrFO3/c1-6(12)11(14)7-4-9(15-2)10(16-3)5-8(7)13/h4-6H,1-3H3
InChIKeyHOTCPJKCBWBTAH-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-bromo-1-(2,6-difluoro-4-methoxyphenyl)propan-1-one
CID 18967825
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
(2-bromo-5-fluorophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 62865668
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (CID 62866207) is 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is COc1cc(F)c(C(=O)C(C)Br)cc1OC.
What is the InChIKey of 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The InChIKey is HOTCPJKCBWBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-6(12)11(14)7-4-9(15-2)10(16-3)5-8(7)13/h4-6H,1-3H3.
What are the key properties of 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one has a molecular weight of 291.12 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 62866207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).