3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal

C11H11BrF2O2 — CID 117472934

IUPAC3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(C(C)CC=O)cc(Br)c(F)c1F
InChIInChI=1S/C11H11BrF2O2/c1-6(3-4-15)7-5-8(12)9(13)10(14)11(7)16-2/h4-6H,3H2,1-2H3
InChIKeyXOABIIMWCCZSSR-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.43
Rot. Bonds4

About 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal

3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal (PubChem CID 117472934) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
PubChem CID117472934
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(C(C)CC=O)cc(Br)c(F)c1F
InChIInChI=1S/C11H11BrF2O2/c1-6(3-4-15)7-5-8(12)9(13)10(14)11(7)16-2/h4-6H,3H2,1-2H3
InChIKeyXOABIIMWCCZSSR-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]butanal
CID 117466879
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal?
The IUPAC name of 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal (CID 117472934) is 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal.
What is the SMILES notation for 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal?
The canonical SMILES for 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal is COc1c(C(C)CC=O)cc(Br)c(F)c1F.
What is the InChIKey of 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal?
The InChIKey is XOABIIMWCCZSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-6(3-4-15)7-5-8(12)9(13)10(14)11(7)16-2/h4-6H,3H2,1-2H3.
What are the key properties of 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal?
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal has a molecular weight of 293.11 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal is sourced from PubChem (CID 117472934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).