2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene

C12H14ClF — CID 170498963

IUPAC2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C=CCCCl
InChIInChI=1S/C12H14ClF/c1-9-7-11(14)8-10(2)12(9)5-3-4-6-13/h3,5,7-8H,4,6H2,1-2H3
InChIKeyIUPGDYGDOZONSO-UHFFFAOYSA-N
MW212.69 g/mol
LogP4.08
Rot. Bonds3

About 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene

2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene (PubChem CID 170498963) has the molecular formula C12H14ClF and a molecular weight of 212.69 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
PubChem CID170498963
Molecular FormulaC12H14ClF
Molecular Weight212.69 g/mol
Exact Mass212.08
IUPAC Name2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C=CCCCl
InChIInChI=1S/C12H14ClF/c1-9-7-11(14)8-10(2)12(9)5-3-4-6-13/h3,5,7-8H,4,6H2,1-2H3
InChIKeyIUPGDYGDOZONSO-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.69
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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)-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene (CID 170498963) is 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C=CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene?
The InChIKey is IUPGDYGDOZONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF/c1-9-7-11(14)8-10(2)12(9)5-3-4-6-13/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene?
2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene has a molecular weight of 212.69 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 170498963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).