2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H21BF2O2 — CID 140583071

IUPAC2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(CF)(CF)C=C2)OC1(C)C
InChIInChI=1S/C14H21BF2O2/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(9-16,10-17)8-6-11/h5-7H,8-10H2,1-4H3
InChIKeyUTAQFOIMLPRVGQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.43
Rot. Bonds3

About 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140583071) has the molecular formula C14H21BF2O2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140583071
Molecular FormulaC14H21BF2O2
Molecular Weight270.13 g/mol
Exact Mass270.16
IUPAC Name2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(CF)(CF)C=C2)OC1(C)C
InChIInChI=1S/C14H21BF2O2/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(9-16,10-17)8-6-11/h5-7H,8-10H2,1-4H3
InChIKeyUTAQFOIMLPRVGQ-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 44119647
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-(4,4-Bis(fluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092792
2-(6-Fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123749372
2-(5-Fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123849356
2-(4-Chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123854680
2-[6-(Bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142700818
2-[(3E,5Z)-3-fluoro-2,5-dimethylhepta-1,3,5-trien-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144708395
2-(2,5-Difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144881480

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140583071) is 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC(CF)(CF)C=C2)OC1(C)C.
What is the InChIKey of 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UTAQFOIMLPRVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF2O2/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(9-16,10-17)8-6-11/h5-7H,8-10H2,1-4H3.
What are the key properties of 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 270.13 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140583071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).