2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H21BF2O2 — CID 171110564

IUPAC2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CF
InChIInChI=1S/C12H21BF2O2/c1-10(2,8-14)7-9(15)13-16-11(3,4)12(5,6)17-13/h7H,8H2,1-6H3
InChIKeyCDEVVTVCEXLTNM-UHFFFAOYSA-N
MW246.11 g/mol
LogP3.47
Rot. Bonds3

About 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110564) has the molecular formula C12H21BF2O2 and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110564
Molecular FormulaC12H21BF2O2
Molecular Weight246.11 g/mol
Exact Mass246.16
IUPAC Name2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CF
InChIInChI=1S/C12H21BF2O2/c1-10(2,8-14)7-9(15)13-16-11(3,4)12(5,6)17-13/h7H,8H2,1-6H3
InChIKeyCDEVVTVCEXLTNM-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 53.47
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-[(1E)-3,3-Dimethyl-1-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11769738
2-(3,3-Dimethylbut-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15496053
4,4,5,5-Tetramethyl-2-(2-methylbut-3-en-2-yl)-1,3,2-dioxaborolane
CID 14893005
(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
D-1365
CID 10330730
2-[4,4-Bis(fluoromethyl)cyclohexa-2,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460384
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110564) is 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CF.
What is the InChIKey of 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CDEVVTVCEXLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BF2O2/c1-10(2,8-14)7-9(15)13-16-11(3,4)12(5,6)17-13/h7H,8H2,1-6H3.
What are the key properties of 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 246.11 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-difluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).