2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde

C11H9BrF2O2 — CID 170838184

IUPAC2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
SMILESCC(Br)C(=O)c1cccc(C(F)F)c1C=O
InChIInChI=1S/C11H9BrF2O2/c1-6(12)10(16)7-3-2-4-8(11(13)14)9(7)5-15/h2-6,11H,1H3
InChIKeyOHZBGAQFHFGFQI-UHFFFAOYSA-N
MW291.09 g/mol
LogP3.40
Rot. Bonds4

About 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde

2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde (PubChem CID 170838184) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
PubChem CID170838184
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Name2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
SMILESCC(Br)C(=O)c1cccc(C(F)F)c1C=O
InChIInChI=1S/C11H9BrF2O2/c1-6(12)10(16)7-3-2-4-8(11(13)14)9(7)5-15/h2-6,11H,1H3
InChIKeyOHZBGAQFHFGFQI-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
CID 134618580
2-(difluoromethyl)-6-hydroxybenzaldehyde
CID 84654276
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
CID 134618608
2-(difluoromethyl)-6-fluorobenzaldehyde
CID 84654806
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-chloro-1-[3-(difluoromethyl)-2-methylphenyl]propan-1-one
CID 131415290
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
2-amino-1-[2-(difluoromethyl)phenyl]propan-1-one
CID 84668702
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde (CID 170838184) is 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde is CC(Br)C(=O)c1cccc(C(F)F)c1C=O.
What is the InChIKey of 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde?
The InChIKey is OHZBGAQFHFGFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c1-6(12)10(16)7-3-2-4-8(11(13)14)9(7)5-15/h2-6,11H,1H3.
What are the key properties of 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde?
2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde has a molecular weight of 291.09 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde is sourced from PubChem (CID 170838184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).