2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

C17H28BFO2 — CID 145231243

IUPAC2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESC=CCC1(F)CC=C(B2OC(C)(C)C(C)(C(C)C)O2)CC1
InChIInChI=1S/C17H28BFO2/c1-7-10-17(19)11-8-14(9-12-17)18-20-15(4,5)16(6,21-18)13(2)3/h7-8,13H,1,9-12H2,2-6H3
InChIKeyRCTGJTXZKMDFDM-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.65
Rot. Bonds4

About 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 145231243) has the molecular formula C17H28BFO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
PubChem CID145231243
Molecular FormulaC17H28BFO2
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESC=CCC1(F)CC=C(B2OC(C)(C)C(C)(C(C)C)O2)CC1
InChIInChI=1S/C17H28BFO2/c1-7-10-17(19)11-8-14(9-12-17)18-20-15(4,5)16(6,21-18)13(2)3/h7-8,13H,1,9-12H2,2-6H3
InChIKeyRCTGJTXZKMDFDM-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (CID 145231243) is 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is C=CCC1(F)CC=C(B2OC(C)(C)C(C)(C(C)C)O2)CC1.
What is the InChIKey of 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is RCTGJTXZKMDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFO2/c1-7-10-17(19)11-8-14(9-12-17)18-20-15(4,5)16(6,21-18)13(2)3/h7-8,13H,1,9-12H2,2-6H3.
What are the key properties of 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 294.22 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 145231243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).