3-(4-fluoro-2-methoxy-5-methylphenyl)butanal

C12H15FO2 — CID 117300280

IUPAC3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
SMILESCOc1cc(F)c(C)cc1C(C)CC=O
InChIInChI=1S/C12H15FO2/c1-8(4-5-14)10-6-9(2)11(13)7-12(10)15-3/h5-8H,4H2,1-3H3
InChIKeyZWWLRKPPYUEOOA-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal

3-(4-fluoro-2-methoxy-5-methylphenyl)butanal (PubChem CID 117300280) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
PubChem CID117300280
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
SMILESCOc1cc(F)c(C)cc1C(C)CC=O
InChIInChI=1S/C12H15FO2/c1-8(4-5-14)10-6-9(2)11(13)7-12(10)15-3/h5-8H,4H2,1-3H3
InChIKeyZWWLRKPPYUEOOA-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.84
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

1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane
CID 145090186
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal?
The IUPAC name of 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal (CID 117300280) is 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal.
What is the SMILES notation for 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal?
The canonical SMILES for 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal is COc1cc(F)c(C)cc1C(C)CC=O.
What is the InChIKey of 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal?
The InChIKey is ZWWLRKPPYUEOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-8(4-5-14)10-6-9(2)11(13)7-12(10)15-3/h5-8H,4H2,1-3H3.
What are the key properties of 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal?
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal has a molecular weight of 210.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxy-5-methylphenyl)butanal is sourced from PubChem (CID 117300280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).