2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H24BF3O2 — CID 171110001

IUPAC2-[4-(2,2-difluorocyclopropyl)-1-fluoro-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)CC1CC1(F)F
InChIInChI=1S/C15H24BF3O2/c1-12(2,7-10-8-15(10,18)19)9-11(17)16-20-13(3,4)14(5,6)21-16/h9-10H,7-8H2,1-6H3
InChIKeyZELNPUIJZNSXAK-UHFFFAOYSA-N
MW304.16 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110001) has the molecular formula C15H24BF3O2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110001
Molecular FormulaC15H24BF3O2
Molecular Weight304.16 g/mol
Exact Mass304.18
IUPAC Name2-[4-(2,2-difluorocyclopropyl)-1-fluoro-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)CC1CC1(F)F
InChIInChI=1S/C15H24BF3O2/c1-12(2,7-10-8-15(10,18)19)9-11(17)16-20-13(3,4)14(5,6)21-16/h9-10H,7-8H2,1-6H3
InChIKeyZELNPUIJZNSXAK-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 54.54
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-(1,1-Difluorospiro[2.5]oct-5-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151943071
2-[2-(2,2-Difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109903
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
CID 171109941
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
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
CID 171110003
2-[2-[3-(Difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110013
2-[3-(Difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110018
2-[3-(Difluoromethyl)-3-ethyl-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110019
2-[1-Fluoro-2-[1-(2-fluoroethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110047
2-[2-[1-(2,2-Difluoroethyl)cyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110048
2-[2-[1-(2,2-Difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110049

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110001) is 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-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)CC1CC1(F)F.
What is the InChIKey of 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZELNPUIJZNSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BF3O2/c1-12(2,7-10-8-15(10,18)19)9-11(17)16-20-13(3,4)14(5,6)21-16/h9-10H,7-8H2,1-6H3.
What are the key properties of 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 304.16 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).