1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene

C13H15FO — CID 156800477

IUPAC1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene
SMILESCOC(C)(C)C#Cc1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h7-9H,1-4H3
InChIKeyJAPILFWCSBTPQF-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.91
Rot. Bonds1

About 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene

1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene (PubChem CID 156800477) has the molecular formula C13H15FO and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene.

Molecular Properties

Compound Name1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene
PubChem CID156800477
Molecular FormulaC13H15FO
Molecular Weight206.26 g/mol
Exact Mass206.11
IUPAC Name1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene
SMILESCOC(C)(C)C#Cc1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h7-9H,1-4H3
InChIKeyJAPILFWCSBTPQF-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene?
The IUPAC name of 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene (CID 156800477) is 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene.
What is the SMILES notation for 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene?
The canonical SMILES for 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene is COC(C)(C)C#Cc1cc(C)cc(F)c1.
What is the InChIKey of 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene?
The InChIKey is JAPILFWCSBTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h7-9H,1-4H3.
What are the key properties of 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene?
1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene has a molecular weight of 206.26 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene is sourced from PubChem (CID 156800477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).