2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H21BF2O2 — CID 125180256

IUPAC2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2=CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)9-10-5-7-13(15,16)8-6-10/h5H,6-9H2,1-4H3
InChIKeyCORFNXHHWZOOFZ-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.82
Rot. Bonds2

About 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 125180256) has the molecular formula C13H21BF2O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID125180256
Molecular FormulaC13H21BF2O2
Molecular Weight258.12 g/mol
Exact Mass258.16
IUPAC Name2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2=CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)9-10-5-7-13(15,16)8-6-10/h5H,6-9H2,1-4H3
InChIKeyCORFNXHHWZOOFZ-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.82
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'}

Analyze 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10932675
1-Cycloheptenylboronic acid pinacol ester
CID 15486609
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
(E)-2-(2-(cyclohex-1-en-1-yl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11310851
2-((4,4-Difluorocyclohexylidene)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155291396
4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
CID 146165125
2-[(3R)-1,1-difluoronon-1-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177421331
2-Cyclohex-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11252761
2-(Cyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102493054
2-(4,4-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
2-(4-Fluoro-4-methylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89746170

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 125180256) is 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CC2=CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CORFNXHHWZOOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)9-10-5-7-13(15,16)8-6-10/h5H,6-9H2,1-4H3.
What are the key properties of 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 258.12 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexen-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 125180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).