3-acetyl-2-bromo-6-fluorobenzaldehyde

C9H6BrFO2 — CID 171001660

IUPAC3-acetyl-2-bromo-6-fluorobenzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1Br
InChIInChI=1S/C9H6BrFO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3
InChIKeyKEEYHVLUTYFNQP-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.60
Rot. Bonds2

About 3-acetyl-2-bromo-6-fluorobenzaldehyde

3-acetyl-2-bromo-6-fluorobenzaldehyde (PubChem CID 171001660) has the molecular formula C9H6BrFO2 and a molecular weight of 245.05 g/mol. Its IUPAC name is 3-acetyl-2-bromo-6-fluorobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-bromo-6-fluorobenzaldehyde
PubChem CID171001660
Molecular FormulaC9H6BrFO2
Molecular Weight245.05 g/mol
Exact Mass243.95
IUPAC Name3-acetyl-2-bromo-6-fluorobenzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1Br
InChIInChI=1S/C9H6BrFO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3
InChIKeyKEEYHVLUTYFNQP-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.60
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

3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
3-acetyl-2-bromo-6-methoxybenzaldehyde
CID 171009224
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
1-(2-bromo-4-fluoro-3-hydroxyphenyl)ethanone
CID 118995933
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
1-(2-bromo-4-fluoro-3-methoxyphenyl)ethanone
CID 171005543
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
4-fluoro-3-formyl-2-methoxybenzoyl chloride
CID 171009671

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-bromo-6-fluorobenzaldehyde?
The IUPAC name of 3-acetyl-2-bromo-6-fluorobenzaldehyde (CID 171001660) is 3-acetyl-2-bromo-6-fluorobenzaldehyde.
What is the SMILES notation for 3-acetyl-2-bromo-6-fluorobenzaldehyde?
The canonical SMILES for 3-acetyl-2-bromo-6-fluorobenzaldehyde is CC(=O)c1ccc(F)c(C=O)c1Br.
What is the InChIKey of 3-acetyl-2-bromo-6-fluorobenzaldehyde?
The InChIKey is KEEYHVLUTYFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3.
What are the key properties of 3-acetyl-2-bromo-6-fluorobenzaldehyde?
3-acetyl-2-bromo-6-fluorobenzaldehyde has a molecular weight of 245.05 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-bromo-6-fluorobenzaldehyde is sourced from PubChem (CID 171001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).