4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane

C11H13BF7IO2 — CID 102482104

IUPAC4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(I)=C\C(F)(C(F)(F)F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C11H13BF7IO2/c1-7(2)8(3,4)22-12(21-7)6(20)5-9(13,10(14,15)16)11(17,18)19/h5H,1-4H3/b6-5+
InChIKeyFUPGQNCIZDBMKZ-AATRIKPKSA-N
MW447.93 g/mol
LogP4.77
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane (PubChem CID 102482104) has the molecular formula C11H13BF7IO2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane
PubChem CID102482104
Molecular FormulaC11H13BF7IO2
Molecular Weight447.93 g/mol
Exact Mass447.99
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(I)=C\C(F)(C(F)(F)F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C11H13BF7IO2/c1-7(2)8(3,4)22-12(21-7)6(20)5-9(13,10(14,15)16)11(17,18)19/h5H,1-4H3/b6-5+
InChIKeyFUPGQNCIZDBMKZ-AATRIKPKSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,4,5,5-tetramethyl-2-(3,4,4,4-tetrafluorobut-2-en-1-yl)-1,3,2-dioxaborolane
CID 165415786
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
2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-iododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102482100
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)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102482103
2-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133632640
(Z)-4,4,5,5-Tetramethyl-2-(1,4,4,4-tetrafluorobut-1-en-1-yl)-1,3,2-dioxaborolane
CID 170903402
4,4,5,5-Tetramethyl-2-(1,3,3,3-tetrafluoroprop-1-enyl)-1,3,2-dioxaborolane
CID 171109654
4,4,5,5-Tetramethyl-2-(1,5,5-trifluoropent-1-enyl)-1,3,2-dioxaborolane
CID 171110112
4,4,5,5-Tetramethyl-2-(1,4,4-trifluoro-3,3-dimethylbut-1-enyl)-1,3,2-dioxaborolane
CID 171110563

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane (CID 102482104) is 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane is CC1(C)OB(/C(I)=C\C(F)(C(F)(F)F)C(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is FUPGQNCIZDBMKZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13BF7IO2/c1-7(2)8(3,4)22-12(21-7)6(20)5-9(13,10(14,15)16)11(17,18)19/h5H,1-4H3/b6-5+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 447.93 g/mol, XLogP of 4.77, 2 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-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102482104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).