2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H28BFO2 — CID 171112673

IUPAC2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C1CC2C(C1)C2(C)C
InChIInChI=1S/C17H28BFO2/c1-10(11-8-12-13(9-11)15(12,2)3)14(19)18-20-16(4,5)17(6,7)21-18/h11-13H,8-9H2,1-7H3
InChIKeySFNJLTLTQFUJPW-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.54
Rot. Bonds2

About 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112673) has the molecular formula C17H28BFO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112673
Molecular FormulaC17H28BFO2
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C1CC2C(C1)C2(C)C
InChIInChI=1S/C17H28BFO2/c1-10(11-8-12-13(9-11)15(12,2)3)14(19)18-20-16(4,5)17(6,7)21-18/h11-13H,8-9H2,1-7H3
InChIKeySFNJLTLTQFUJPW-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.54
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-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112673) is 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(=C(F)B1OC(C)(C)C(C)(C)O1)C1CC2C(C1)C2(C)C.
What is the InChIKey of 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SFNJLTLTQFUJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFO2/c1-10(11-8-12-13(9-11)15(12,2)3)14(19)18-20-16(4,5)17(6,7)21-18/h11-13H,8-9H2,1-7H3.
What are the key properties of 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).