3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal

C12H14BrFO3 — CID 117490422

IUPAC3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
SMILESCOc1cc(F)c(C(C)CC=O)c(Br)c1OC
InChIInChI=1S/C12H14BrFO3/c1-7(4-5-15)10-8(14)6-9(16-2)12(17-3)11(10)13/h5-7H,4H2,1-3H3
InChIKeyJAFNTFRDSXSZIB-UHFFFAOYSA-N
MW305.14 g/mol
LogP3.30
Rot. Bonds5

About 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal

3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal (PubChem CID 117490422) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
PubChem CID117490422
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
SMILESCOc1cc(F)c(C(C)CC=O)c(Br)c1OC
InChIInChI=1S/C12H14BrFO3/c1-7(4-5-15)10-8(14)6-9(16-2)12(17-3)11(10)13/h5-7H,4H2,1-3H3
InChIKeyJAFNTFRDSXSZIB-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
2-amino-1-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)ethanol
CID 117474365
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
2-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)propan-1-amine
CID 117471666
1-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)ethanol
CID 84714942
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal?
The IUPAC name of 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal (CID 117490422) is 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal is COc1cc(F)c(C(C)CC=O)c(Br)c1OC.
What is the InChIKey of 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal?
The InChIKey is JAFNTFRDSXSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-7(4-5-15)10-8(14)6-9(16-2)12(17-3)11(10)13/h5-7H,4H2,1-3H3.
What are the key properties of 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal?
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal has a molecular weight of 305.14 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal is sourced from PubChem (CID 117490422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).