1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene

C11H11ClF2O — CID 170499449

IUPAC1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
SMILESCOc1c(F)cc(F)cc1C=CCCCl
InChIInChI=1S/C11H11ClF2O/c1-15-11-8(4-2-3-5-12)6-9(13)7-10(11)14/h2,4,6-7H,3,5H2,1H3
InChIKeyMJONEYKTHXUIFR-UHFFFAOYSA-N
MW232.66 g/mol
LogP3.62
Rot. Bonds4

About 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene

1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene (PubChem CID 170499449) has the molecular formula C11H11ClF2O and a molecular weight of 232.66 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
PubChem CID170499449
Molecular FormulaC11H11ClF2O
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
SMILESCOc1c(F)cc(F)cc1C=CCCCl
InChIInChI=1S/C11H11ClF2O/c1-15-11-8(4-2-3-5-12)6-9(13)7-10(11)14/h2,4,6-7H,3,5H2,1H3
InChIKeyMJONEYKTHXUIFR-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene (CID 170499449) is 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene is COc1c(F)cc(F)cc1C=CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene?
The InChIKey is MJONEYKTHXUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O/c1-15-11-8(4-2-3-5-12)6-9(13)7-10(11)14/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene?
1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene has a molecular weight of 232.66 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene is sourced from PubChem (CID 170499449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).