4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane

C13H21BF4O2 — CID 171109941

IUPAC4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
SMILESCC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C13H21BF4O2/c1-9(6-7-13(16,17)18)8-10(15)14-19-11(2,3)12(4,5)20-14/h8-9H,6-7H2,1-5H3
InChIKeyRASVAAAZRQMGHH-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.45
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane (PubChem CID 171109941) has the molecular formula C13H21BF4O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
PubChem CID171109941
Molecular FormulaC13H21BF4O2
Molecular Weight296.11 g/mol
Exact Mass296.16
IUPAC Name4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
SMILESCC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C13H21BF4O2/c1-9(6-7-13(16,17)18)8-10(15)14-19-11(2,3)12(4,5)20-14/h8-9H,6-7H2,1-5H3
InChIKeyRASVAAAZRQMGHH-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.45
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-[(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
CID 159917882
CID 159917882
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]-1,3,2-dioxaborolane
CID 102482099
2-[2-(3,3-Difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165471394
(Z)-4,4,5,5-Tetramethyl-2-(1,4,4,4-tetrafluorobut-1-en-1-yl)-1,3,2-dioxaborolane
CID 170903402
2-(3-Ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109942
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclopentyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109954
2-(3-Ethyl-1,5,5,5-tetrafluoropent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109988
2-[4-(2,2-Difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110001
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
CID 171110003

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane (CID 171109941) is 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane is CC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane?
The InChIKey is RASVAAAZRQMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF4O2/c1-9(6-7-13(16,17)18)8-10(15)14-19-11(2,3)12(4,5)20-14/h8-9H,6-7H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane has a molecular weight of 296.11 g/mol, XLogP of 4.45, 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-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 171109941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).