6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde

C12H11FO2 — CID 170482144

IUPAC6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=CCC=O
InChIInChI=1S/C12H11FO2/c1-9-5-6-12(13)11(8-15)10(9)4-2-3-7-14/h2,4-8H,3H2,1H3
InChIKeyNPESQWFBVCCXAD-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.55
Rot. Bonds4

About 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde

6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170482144) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170482144
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=CCC=O
InChIInChI=1S/C12H11FO2/c1-9-5-6-12(13)11(8-15)10(9)4-2-3-7-14/h2,4-8H,3H2,1H3
InChIKeyNPESQWFBVCCXAD-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde (CID 170482144) is 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde is Cc1ccc(F)c(C=O)c1C=CCC=O.
What is the InChIKey of 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is NPESQWFBVCCXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-9-5-6-12(13)11(8-15)10(9)4-2-3-7-14/h2,4-8H,3H2,1H3.
What are the key properties of 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde?
6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 206.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170482144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).