2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BFO2 — CID 165031269

IUPAC2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C/C(=C/B2OC(C)(C)C(C)(C)O2)[C@@H](F)C=C1
InChIInChI=1S/C14H20BFO2/c1-10-6-7-12(16)11(8-10)9-15-17-13(2,3)14(4,5)18-15/h6-9,12H,1-5H3/b11-9-/t12-/m0/s1
InChIKeyMRPQYOGCEGSRMB-MMRAYRKESA-N
MW250.12 g/mol
LogP3.40
Rot. Bonds1

About 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 165031269) has the molecular formula C14H20BFO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID165031269
Molecular FormulaC14H20BFO2
Molecular Weight250.12 g/mol
Exact Mass250.15
IUPAC Name2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C/C(=C/B2OC(C)(C)C(C)(C)O2)[C@@H](F)C=C1
InChIInChI=1S/C14H20BFO2/c1-10-6-7-12(16)11(8-10)9-15-17-13(2,3)14(4,5)18-15/h6-9,12H,1-5H3/b11-9-/t12-/m0/s1
InChIKeyMRPQYOGCEGSRMB-MMRAYRKESA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-Cyclopenta-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 13828422
(E)-2-(2-(cyclohex-1-en-1-yl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11310851
Agn-PC-009zql
CID 11482352
2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 44119647
2-Cyclopenta-1,4-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68032199
2-[(E)-hex-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90322736
2-[4,4-Bis(fluoromethyl)cyclohexa-2,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460384
2-(4,4-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
2-(3-Fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane
CID 71003420
2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88869846
2-[6-(Fluoromethyl)-7-methylocta-3,5-dien-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123686437
2-(6-Fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123749372

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 165031269) is 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1=C/C(=C/B2OC(C)(C)C(C)(C)O2)[C@@H](F)C=C1.
What is the InChIKey of 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MRPQYOGCEGSRMB-MMRAYRKESA-N. The full InChI is InChI=1S/C14H20BFO2/c1-10-6-7-12(16)11(8-10)9-15-17-13(2,3)14(4,5)18-15/h6-9,12H,1-5H3/b11-9-/t12-/m0/s1.
What are the key properties of 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 250.12 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 165031269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).