2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C11H18BF3O2 — CID 171110176

IUPAC2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC(CF)CF)OC1(C)C
InChIInChI=1S/C11H18BF3O2/c1-10(2)11(3,4)17-12(16-10)9(15)5-8(6-13)7-14/h5,8H,6-7H2,1-4H3
InChIKeyDSFKLLSFDUCDLN-UHFFFAOYSA-N
MW250.07 g/mol
LogP3.03
Rot. Bonds4

About 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110176) has the molecular formula C11H18BF3O2 and a molecular weight of 250.07 g/mol. Its IUPAC name is 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110176
Molecular FormulaC11H18BF3O2
Molecular Weight250.07 g/mol
Exact Mass250.14
IUPAC Name2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC(CF)CF)OC1(C)C
InChIInChI=1S/C11H18BF3O2/c1-10(2)11(3,4)17-12(16-10)9(15)5-8(6-13)7-14/h5,8H,6-7H2,1-4H3
InChIKeyDSFKLLSFDUCDLN-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 53.03
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

4,4,5,5-tetramethyl-2-((1E)-3-methylbut-1-en-1-yl)-1,3,2-dioxaborolane
CID 15206435
4,4,5,5-Tetramethyl-2-(2-methylbut-3-en-2-yl)-1,3,2-dioxaborolane
CID 14893005
4,4,5,5-Tetramethyl-2-(3-methylbut-1-en-2-yl)-1,3,2-dioxaborolane
CID 72221109
(Z)-2-(4-chloro-4-fluorobut-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162624083
2-(3,3-Difluoroallyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170903801
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 123563651
2-[2-(Difluoromethylidene)butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141667955
4,4,5,5-Tetramethyl-2-(4,4,4-trifluorobut-1-en-2-yl)-1,3,2-dioxaborolane
CID 145199862
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
2-(3,3-Difluorocyclobuten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176051807
2-[2-(1-Fluorocyclopropyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165465476
(Z)-4,4,5,5-Tetramethyl-2-(1,4,4,4-tetrafluorobut-1-en-1-yl)-1,3,2-dioxaborolane
CID 170903402

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110176) is 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC(CF)CF)OC1(C)C.
What is the InChIKey of 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DSFKLLSFDUCDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3O2/c1-10(2)11(3,4)17-12(16-10)9(15)5-8(6-13)7-14/h5,8H,6-7H2,1-4H3.
What are the key properties of 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 250.07 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-difluoro-3-(fluoromethyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).