3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal

C11H12F2O3 — CID 117332008

IUPAC3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
SMILESCOc1c(F)cc(F)c(O)c1C(C)CC=O
InChIInChI=1S/C11H12F2O3/c1-6(3-4-14)9-10(15)7(12)5-8(13)11(9)16-2/h4-6,15H,3H2,1-2H3
InChIKeyYBWNZSMYBBOCAM-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.37
Rot. Bonds4

About 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal

3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal (PubChem CID 117332008) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
PubChem CID117332008
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
SMILESCOc1c(F)cc(F)c(O)c1C(C)CC=O
InChIInChI=1S/C11H12F2O3/c1-6(3-4-14)9-10(15)7(12)5-8(13)11(9)16-2/h4-6,15H,3H2,1-2H3
InChIKeyYBWNZSMYBBOCAM-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
CID 117447250
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
2-(1-amino-2-hydroxyethyl)-4,6-difluoro-3-methoxyphenol
CID 117311713
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal?
The IUPAC name of 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal (CID 117332008) is 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal.
What is the SMILES notation for 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal?
The canonical SMILES for 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal is COc1c(F)cc(F)c(O)c1C(C)CC=O.
What is the InChIKey of 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal?
The InChIKey is YBWNZSMYBBOCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-6(3-4-14)9-10(15)7(12)5-8(13)11(9)16-2/h4-6,15H,3H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal?
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal has a molecular weight of 230.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal is sourced from PubChem (CID 117332008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).