2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde

C10H8BrFO3 — CID 171009532

IUPAC2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(=O)CBr)cc1F
InChIInChI=1S/C10H8BrFO3/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3,5H,4H2,1H3
InChIKeyYWNAUXLXUXZTSY-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.22
Rot. Bonds4

About 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde

2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde (PubChem CID 171009532) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde
PubChem CID171009532
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Name2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(=O)CBr)cc1F
InChIInChI=1S/C10H8BrFO3/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3,5H,4H2,1H3
InChIKeyYWNAUXLXUXZTSY-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
CID 171024003
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
4-fluoro-5-methoxy-2-(methylaminomethyl)benzaldehyde
CID 144870158
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
4-fluoro-2-iodo-5-methoxybenzaldehyde
CID 171016936
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanone
CID 151539993
5-acetyl-4-fluoro-2-methoxybenzaldehyde
CID 171009098

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde (CID 171009532) is 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde is COc1cc(C=O)c(C(=O)CBr)cc1F.
What is the InChIKey of 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde?
The InChIKey is YWNAUXLXUXZTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde?
2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde has a molecular weight of 275.07 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde is sourced from PubChem (CID 171009532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).