4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane

C13H21BF4O2 — CID 171110101

IUPAC4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CCCCCC(F)(F)F)OC1(C)C
InChIInChI=1S/C13H21BF4O2/c1-11(2)12(3,4)20-14(19-11)10(15)8-6-5-7-9-13(16,17)18/h8H,5-7,9H2,1-4H3
InChIKeyJXSIEDSOWCJHTH-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.59
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane (PubChem CID 171110101) has the molecular formula C13H21BF4O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane
PubChem CID171110101
Molecular FormulaC13H21BF4O2
Molecular Weight296.11 g/mol
Exact Mass296.16
IUPAC Name4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CCCCCC(F)(F)F)OC1(C)C
InChIInChI=1S/C13H21BF4O2/c1-11(2)12(3,4)20-14(19-11)10(15)8-6-5-7-9-13(16,17)18/h8H,5-7,9H2,1-4H3
InChIKeyJXSIEDSOWCJHTH-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
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
(Z)-4,4,5,5-tetramethyl-2-(3,4,4,5,5,6,6,6-octafluorohex-2-en-1-yl)-1,3,2-dioxabo-ro-lane
CID 165415753
2-[(3R)-1,1-difluoronon-1-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177421331
4,4,5,5-Tetramethyl-2-(4,4,4-trifluorobut-1-en-2-yl)-1,3,2-dioxaborolane
CID 145199862
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 145231185
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-(3l5-octa-2,3-dien-4-yl)-1,3,2-dioxaborolane
CID 102027371
4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane
CID 102482098
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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane (CID 171110101) is 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CCCCCC(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane?
The InChIKey is JXSIEDSOWCJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF4O2/c1-11(2)12(3,4)20-14(19-11)10(15)8-6-5-7-9-13(16,17)18/h8H,5-7,9H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane has a molecular weight of 296.11 g/mol, XLogP of 4.59, 5 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-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 171110101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).