2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane

C11H16BFO2 — CID 71003420

IUPAC2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCC1OB(C2C=C(F)C=CC2)OC1(C)C
InChIInChI=1S/C11H16BFO2/c1-8-11(2,3)15-12(14-8)9-5-4-6-10(13)7-9/h4,6-9H,5H2,1-3H3
InChIKeyUQSRDGHRKGZSTH-UHFFFAOYSA-N
MW210.06 g/mol
LogP2.87
Rot. Bonds1

About 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane

2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 71003420) has the molecular formula C11H16BFO2 and a molecular weight of 210.06 g/mol. Its IUPAC name is 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane
PubChem CID71003420
Molecular FormulaC11H16BFO2
Molecular Weight210.06 g/mol
Exact Mass210.12
IUPAC Name2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCC1OB(C2C=C(F)C=CC2)OC1(C)C
InChIInChI=1S/C11H16BFO2/c1-8-11(2,3)15-12(14-8)9-5-4-6-10(13)7-9/h4,6-9H,5H2,1-3H3
InChIKeyUQSRDGHRKGZSTH-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.06
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane (CID 71003420) is 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane is CC1OB(C2C=C(F)C=CC2)OC1(C)C.
What is the InChIKey of 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is UQSRDGHRKGZSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BFO2/c1-8-11(2,3)15-12(14-8)9-5-4-6-10(13)7-9/h4,6-9H,5H2,1-3H3.
What are the key properties of 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 210.06 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).