1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone

C15H24BFO3 — CID 153062308

IUPAC1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(CF)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H24BFO3/c1-11(18)15(10-17)8-6-12(7-9-15)16-19-13(2,3)14(4,5)20-16/h6H,7-10H2,1-5H3
InChIKeyVJRMURFKYYQDPE-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.27
Rot. Bonds3

About 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone

1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (PubChem CID 153062308) has the molecular formula C15H24BFO3 and a molecular weight of 282.16 g/mol. Its IUPAC name is 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
PubChem CID153062308
Molecular FormulaC15H24BFO3
Molecular Weight282.16 g/mol
Exact Mass282.18
IUPAC Name1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(CF)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H24BFO3/c1-11(18)15(10-17)8-6-12(7-9-15)16-19-13(2,3)14(4,5)20-16/h6H,7-10H2,1-5H3
InChIKeyVJRMURFKYYQDPE-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (CID 153062308) is 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1(CF)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is VJRMURFKYYQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFO3/c1-11(18)15(10-17)8-6-12(7-9-15)16-19-13(2,3)14(4,5)20-16/h6H,7-10H2,1-5H3.
What are the key properties of 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 282.16 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 153062308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).