2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde

C11H8BrF3O3 — CID 171024003

IUPAC2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(C(=O)CBr)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3O3/c1-18-10-3-7(9(17)4-12)6(5-16)2-8(10)11(13,14)15/h2-3,5H,4H2,1H3
InChIKeyBZUKRFQONLCZSL-UHFFFAOYSA-N
MW325.08 g/mol
LogP3.10
Rot. Bonds4

About 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde

2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde (PubChem CID 171024003) has the molecular formula C11H8BrF3O3 and a molecular weight of 325.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
PubChem CID171024003
Molecular FormulaC11H8BrF3O3
Molecular Weight325.08 g/mol
Exact Mass323.96
IUPAC Name2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(C(=O)CBr)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3O3/c1-18-10-3-7(9(17)4-12)6(5-16)2-8(10)11(13,14)15/h2-3,5H,4H2,1H3
InChIKeyBZUKRFQONLCZSL-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 53.10
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-fluoro-5-methoxybenzaldehyde
CID 171009532
2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
5-ethoxy-2-methoxy-4-(trifluoromethyl)benzaldehyde
CID 171417410
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
3-(2-bromoacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021391

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde (CID 171024003) is 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde is COc1cc(C(=O)CBr)c(C=O)cc1C(F)(F)F.
What is the InChIKey of 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde?
The InChIKey is BZUKRFQONLCZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O3/c1-18-10-3-7(9(17)4-12)6(5-16)2-8(10)11(13,14)15/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde?
2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde has a molecular weight of 325.08 g/mol, XLogP of 3.10, 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-methoxy-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).