2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

C14H23BF2O2 — CID 163980399

IUPAC2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H23BF2O2/c1-10(2)13(5)12(3,4)18-15(19-13)11-6-8-14(16,17)9-7-11/h6,10H,7-9H2,1-5H3
InChIKeySXWDJPXWHRMXRD-UHFFFAOYSA-N
MW272.14 g/mol
LogP4.00
Rot. Bonds2

About 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 163980399) has the molecular formula C14H23BF2O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
PubChem CID163980399
Molecular FormulaC14H23BF2O2
Molecular Weight272.14 g/mol
Exact Mass272.18
IUPAC Name2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H23BF2O2/c1-10(2)13(5)12(3,4)18-15(19-13)11-6-8-14(16,17)9-7-11/h6,10H,7-9H2,1-5H3
InChIKeySXWDJPXWHRMXRD-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 54.00
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

4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
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
4,4,5,5-Tetramethyl-2-[4-(propan-2-yl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
CID 74788596
2-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137935701
2-[2-(Cyclohex-3-en-1-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319037
2-(4-Fluoro-4-methylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89746170
2-(4,4-Bis(fluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092792
2-(4-(Difluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092796
2-(4-Fluoromethyl-4-methylcyclohex-1-enyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
CID 90092853
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one
CID 91270707
4,4,5,5-tetramethyl-2-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99738002

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (CID 163980399) is 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is CC(C)C1(C)OB(C2=CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is SXWDJPXWHRMXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BF2O2/c1-10(2)13(5)12(3,4)18-15(19-13)11-6-8-14(16,17)9-7-11/h6,10H,7-9H2,1-5H3.
What are the key properties of 2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
2-(4,4-difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 272.14 g/mol, XLogP of 4.00, 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)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 163980399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).