1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene

C11H11FO — CID 167112017

IUPAC1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene
SMILESC=CC(=C)Oc1ccc(F)cc1C
InChIInChI=1S/C11H11FO/c1-4-9(3)13-11-6-5-10(12)7-8(11)2/h4-7H,1,3H2,2H3
InChIKeyXYXYMXJMEZSVLJ-UHFFFAOYSA-N
MW178.21 g/mol
LogP3.21
Rot. Bonds3

About 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene

1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene (PubChem CID 167112017) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene
PubChem CID167112017
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene
SMILESC=CC(=C)Oc1ccc(F)cc1C
InChIInChI=1S/C11H11FO/c1-4-9(3)13-11-6-5-10(12)7-8(11)2/h4-7H,1,3H2,2H3
InChIKeyXYXYMXJMEZSVLJ-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene (CID 167112017) is 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene is C=CC(=C)Oc1ccc(F)cc1C.
What is the InChIKey of 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene?
The InChIKey is XYXYMXJMEZSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-4-9(3)13-11-6-5-10(12)7-8(11)2/h4-7H,1,3H2,2H3.
What are the key properties of 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene?
1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene has a molecular weight of 178.21 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene is sourced from PubChem (CID 167112017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).