1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene

C13H17FO — CID 91658243

IUPAC1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C13H17FO/c1-4-5-11-6-7-12(14)13(8-11)15-9-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyWIEKSWQBEMFCFY-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.59
Rot. Bonds5

About 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene

1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene (PubChem CID 91658243) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene
PubChem CID91658243
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C13H17FO/c1-4-5-11-6-7-12(14)13(8-11)15-9-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyWIEKSWQBEMFCFY-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene?
The IUPAC name of 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene (CID 91658243) is 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene.
What is the SMILES notation for 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene?
The canonical SMILES for 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene is C=CCc1ccc(F)c(OCC(C)C)c1.
What is the InChIKey of 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene?
The InChIKey is WIEKSWQBEMFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-4-5-11-6-7-12(14)13(8-11)15-9-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene?
1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene has a molecular weight of 208.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-methylpropoxy)-4-prop-2-enylbenzene is sourced from PubChem (CID 91658243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).