2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde

C12H12ClFO — CID 170499424

IUPAC2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=CCCCl
InChIInChI=1S/C12H12ClFO/c1-9-5-6-12(14)11(8-15)10(9)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyUWBSHDOWSQNJIT-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.59
Rot. Bonds4

About 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde

2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde (PubChem CID 170499424) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde
PubChem CID170499424
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=CCCCl
InChIInChI=1S/C12H12ClFO/c1-9-5-6-12(14)11(8-15)10(9)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyUWBSHDOWSQNJIT-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde?
The IUPAC name of 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde (CID 170499424) is 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde is Cc1ccc(F)c(C=O)c1C=CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde?
The InChIKey is UWBSHDOWSQNJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-9-5-6-12(14)11(8-15)10(9)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde?
2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde has a molecular weight of 226.68 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde is sourced from PubChem (CID 170499424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).