2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

C16H24BFO2 — CID 155583765

IUPAC2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=C/CC/C=C(F)/C=C\2)OC1(C)C
InChIInChI=1S/C16H24BFO2/c1-12(2)16(5)15(3,4)19-17(20-16)13-8-6-7-9-14(18)11-10-13/h8-12H,6-7H2,1-5H3/b11-10-,13-8+,14-9+
InChIKeySLIUTHMHFKXWLD-NYISFFQWSA-N
MW278.18 g/mol
LogP4.38
Rot. Bonds2

About 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 155583765) has the molecular formula C16H24BFO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
PubChem CID155583765
Molecular FormulaC16H24BFO2
Molecular Weight278.18 g/mol
Exact Mass278.19
IUPAC Name2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=C/CC/C=C(F)/C=C\2)OC1(C)C
InChIInChI=1S/C16H24BFO2/c1-12(2)16(5)15(3,4)19-17(20-16)13-8-6-7-9-14(18)11-10-13/h8-12H,6-7H2,1-5H3/b11-10-,13-8+,14-9+
InChIKeySLIUTHMHFKXWLD-NYISFFQWSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(4-Fluoro-4-prop-2-enylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 145231243
2-[(Z,1Z)-1-(4-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164534919
2-[(E,5E)-5-(fluoromethylidene)oct-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171626837
2-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173815800
4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane
CID 174095542
2-(3-Fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175742718
2-[3-Fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175746466
2-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-deuterioethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162406450
2-[(1E,3E)-5-cyclohexyl-4-fluoropenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102380425
4,4,5-Trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane
CID 162614699
(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole
CID 10681980
2-[(2Z,4Z)-6-ethylocta-2,4-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89192820

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (CID 155583765) is 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is CC(C)C1(C)OB(C2=C/CC/C=C(F)/C=C\2)OC1(C)C.
What is the InChIKey of 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is SLIUTHMHFKXWLD-NYISFFQWSA-N. The full InChI is InChI=1S/C16H24BFO2/c1-12(2)16(5)15(3,4)19-17(20-16)13-8-6-7-9-14(18)11-10-13/h8-12H,6-7H2,1-5H3/b11-10-,13-8+,14-9+.
What are the key properties of 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 278.18 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 155583765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).