2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H22BF3O2 — CID 171110034

IUPAC2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H22BF3O2/c1-12(2)13(3,4)20-15(19-12)11(16)9-10-5-7-14(17,18)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyZCIUBFGLXVVLAV-UHFFFAOYSA-N
MW290.13 g/mol
LogP4.30
Rot. Bonds2

About 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110034) has the molecular formula C14H22BF3O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110034
Molecular FormulaC14H22BF3O2
Molecular Weight290.13 g/mol
Exact Mass290.17
IUPAC Name2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H22BF3O2/c1-12(2)13(3,4)20-15(19-12)11(16)9-10-5-7-14(17,18)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyZCIUBFGLXVVLAV-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 54.30
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

(E)-2-(2-cyclohexylvinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12066515
2-(1-Cyclohexylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10966489
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137935701
4,4,5,5-Tetramethyl-2-[(2-methylcyclohexylidene)methyl]-1,3,2-dioxaborolane
CID 145874424
2-((4,4-Difluorocyclohexylidene)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155291396
4,4,5,5-Tetramethyl-2-[(4-methylcyclohexylidene)methyl]-1,3,2-dioxaborolane
CID 164643643
2-[(3R)-1,1-difluoronon-1-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177421331
2-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361
2-(4-(Difluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092796
4,4,5,5-tetramethyl-2-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99738002
2-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153542019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110034) is 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC2CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZCIUBFGLXVVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BF3O2/c1-12(2)13(3,4)20-15(19-12)11(16)9-10-5-7-14(17,18)8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.13 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).