2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde

C10H7BrF2O2 — CID 171001458

IUPAC2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
SMILESCC(=O)c1c(C=O)cc(Br)cc1C(F)F
InChIInChI=1S/C10H7BrF2O2/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-4,10H,1H3
InChIKeyJEQJHJRXJIFLQJ-UHFFFAOYSA-N
MW277.06 g/mol
LogP3.40
Rot. Bonds3

About 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde

2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde (PubChem CID 171001458) has the molecular formula C10H7BrF2O2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
PubChem CID171001458
Molecular FormulaC10H7BrF2O2
Molecular Weight277.06 g/mol
Exact Mass275.96
IUPAC Name2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
SMILESCC(=O)c1c(C=O)cc(Br)cc1C(F)F
InChIInChI=1S/C10H7BrF2O2/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-4,10H,1H3
InChIKeyJEQJHJRXJIFLQJ-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374
2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
CID 171032570
1-[2-bromo-6-(difluoromethyl)-4-fluorophenyl]ethanone
CID 131295838
1-[2-bromo-6-(difluoromethyl)-4-hydroxyphenyl]ethanone
CID 131572162
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-3-bromo-5-(trifluoromethyl)benzaldehyde
CID 171004707
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde?
The IUPAC name of 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde (CID 171001458) is 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde.
What is the SMILES notation for 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde?
The canonical SMILES for 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde is CC(=O)c1c(C=O)cc(Br)cc1C(F)F.
What is the InChIKey of 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde?
The InChIKey is JEQJHJRXJIFLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O2/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-4,10H,1H3.
What are the key properties of 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde?
2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde has a molecular weight of 277.06 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde is sourced from PubChem (CID 171001458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).