4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane

C12H15BF8O2 — CID 165415753

IUPAC4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H15BF8O2/c1-8(2)9(3,4)23-13(22-8)6-5-7(14)10(15,16)11(17,18)12(19,20)21/h5H,6H2,1-4H3/b7-5-
InChIKeyKBXOHLTZRUXMCG-ALCCZGGFSA-N
MW354.05 g/mol
LogP4.76
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane (PubChem CID 165415753) has the molecular formula C12H15BF8O2 and a molecular weight of 354.05 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane
PubChem CID165415753
Molecular FormulaC12H15BF8O2
Molecular Weight354.05 g/mol
Exact Mass354.10
IUPAC Name4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H15BF8O2/c1-8(2)9(3,4)23-13(22-8)6-5-7(14)10(15,16)11(17,18)12(19,20)21/h5H,6H2,1-4H3/b7-5-
InChIKeyKBXOHLTZRUXMCG-ALCCZGGFSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.05
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
CID 146165125
(Z)-4,4,5,5-tetramethyl-2-(3,4,4,4-tetrafluorobut-2-en-1-yl)-1,3,2-dioxaborolane
CID 165415786
2-[(E)-5-fluorohex-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145157403
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 145231185
2-[(Z)-6,6-difluorohex-2-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170757565
2-(4,6-Difluoro-4-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171626876
2-(3,3-Difluorocyclobuten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176051807
2-(4,4-Difluorocyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72218526
2-[(E)-3,3,4,4,5,5,5-heptafluoro-1-iodopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102482101
2-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133632640
2-[(Z)-1-fluorohept-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144944802

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane (CID 165415753) is 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane is CC1(C)OB(C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane?
The InChIKey is KBXOHLTZRUXMCG-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H15BF8O2/c1-8(2)9(3,4)23-13(22-8)6-5-7(14)10(15,16)11(17,18)12(19,20)21/h5H,6H2,1-4H3/b7-5-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane has a molecular weight of 354.05 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165415753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).