3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal

C13H17FO3 — CID 117353374

IUPAC3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
SMILESCOc1c(C)cc(C(C)CC=O)c(F)c1OC
InChIInChI=1S/C13H17FO3/c1-8(5-6-15)10-7-9(2)12(16-3)13(17-4)11(10)14/h6-8H,5H2,1-4H3
InChIKeySRQFSDQWRTWOBE-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.84
Rot. Bonds5

About 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal

3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal (PubChem CID 117353374) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
PubChem CID117353374
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
SMILESCOc1c(C)cc(C(C)CC=O)c(F)c1OC
InChIInChI=1S/C13H17FO3/c1-8(5-6-15)10-7-9(2)12(16-3)13(17-4)11(10)14/h6-8H,5H2,1-4H3
InChIKeySRQFSDQWRTWOBE-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.84
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-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
CID 117328530
2-fluoro-3,4-dimethoxy-5-methylbenzaldehyde
CID 105451300
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal?
The IUPAC name of 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal (CID 117353374) is 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal.
What is the SMILES notation for 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal?
The canonical SMILES for 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal is COc1c(C)cc(C(C)CC=O)c(F)c1OC.
What is the InChIKey of 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal?
The InChIKey is SRQFSDQWRTWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-8(5-6-15)10-7-9(2)12(16-3)13(17-4)11(10)14/h6-8H,5H2,1-4H3.
What are the key properties of 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal?
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal has a molecular weight of 240.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal is sourced from PubChem (CID 117353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).