2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone

C10H10BrFO3 — CID 57154420

IUPAC2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
SMILESCOc1ccc(C(=O)C(F)Br)cc1OC
InChIInChI=1S/C10H10BrFO3/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,10H,1-2H3
InChIKeySQGWBKFVSDXOIR-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.58
Rot. Bonds4

About 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone

2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone (PubChem CID 57154420) has the molecular formula C10H10BrFO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone.

Molecular Properties

Compound Name2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
PubChem CID57154420
Molecular FormulaC10H10BrFO3
Molecular Weight277.09 g/mol
Exact Mass275.98
IUPAC Name2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
SMILESCOc1ccc(C(=O)C(F)Br)cc1OC
InChIInChI=1S/C10H10BrFO3/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,10H,1-2H3
InChIKeySQGWBKFVSDXOIR-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.58
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-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone?
The IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone (CID 57154420) is 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone.
What is the SMILES notation for 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone?
The canonical SMILES for 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone is COc1ccc(C(=O)C(F)Br)cc1OC.
What is the InChIKey of 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone?
The InChIKey is SQGWBKFVSDXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,10H,1-2H3.
What are the key properties of 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone?
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone has a molecular weight of 277.09 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone is sourced from PubChem (CID 57154420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).