2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde

C11H9BrF2O3 — CID 170837191

IUPAC2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
SMILESCC(=O)C(Br)c1ccc(OC(F)F)cc1C=O
InChIInChI=1S/C11H9BrF2O3/c1-6(16)10(12)9-3-2-8(17-11(13)14)4-7(9)5-15/h2-5,10-11H,1H3
InChIKeyXZLWUQUVGMOTAJ-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.13
Rot. Bonds5

About 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde

2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde (PubChem CID 170837191) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
PubChem CID170837191
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Name2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
SMILESCC(=O)C(Br)c1ccc(OC(F)F)cc1C=O
InChIInChI=1S/C11H9BrF2O3/c1-6(16)10(12)9-3-2-8(17-11(13)14)4-7(9)5-15/h2-5,10-11H,1H3
InChIKeyXZLWUQUVGMOTAJ-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.13
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

1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010
2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
CID 170837472
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde (CID 170837191) is 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde is CC(=O)C(Br)c1ccc(OC(F)F)cc1C=O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde?
The InChIKey is XZLWUQUVGMOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c1-6(16)10(12)9-3-2-8(17-11(13)14)4-7(9)5-15/h2-5,10-11H,1H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde?
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde has a molecular weight of 307.09 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 170837191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).