3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal

C11H12BrFO2 — CID 117439561

IUPAC3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
SMILESCOc1c(F)cc(Br)c(C)c1CCC=O
InChIInChI=1S/C11H12BrFO2/c1-7-8(4-3-5-14)11(15-2)10(13)6-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyOJDNOWHVKVHGNK-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.04
Rot. Bonds4

About 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal

3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal (PubChem CID 117439561) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
PubChem CID117439561
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
SMILESCOc1c(F)cc(Br)c(C)c1CCC=O
InChIInChI=1S/C11H12BrFO2/c1-7-8(4-3-5-14)11(15-2)10(13)6-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyOJDNOWHVKVHGNK-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.04
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-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117481967
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117390156
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal?
The IUPAC name of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal (CID 117439561) is 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal is COc1c(F)cc(Br)c(C)c1CCC=O.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal?
The InChIKey is OJDNOWHVKVHGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7-8(4-3-5-14)11(15-2)10(13)6-9(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal?
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal has a molecular weight of 275.12 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal is sourced from PubChem (CID 117439561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).