4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane

C14H23BF4O2 — CID 171110003

IUPAC4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C14H23BF4O2/c1-11(2,7-8-14(17,18)19)9-10(16)15-20-12(3,4)13(5,6)21-15/h9H,7-8H2,1-6H3
InChIKeyHDJCZYUWYSJUBI-UHFFFAOYSA-N
MW310.14 g/mol
LogP4.84
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane (PubChem CID 171110003) has the molecular formula C14H23BF4O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
PubChem CID171110003
Molecular FormulaC14H23BF4O2
Molecular Weight310.14 g/mol
Exact Mass310.17
IUPAC Name4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C14H23BF4O2/c1-11(2,7-8-14(17,18)19)9-10(16)15-20-12(3,4)13(5,6)21-15/h9H,7-8H2,1-6H3
InChIKeyHDJCZYUWYSJUBI-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 54.84
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

(Z)-4,4,5,5-Tetramethyl-2-(1,4,4,4-tetrafluorobut-1-en-1-yl)-1,3,2-dioxaborolane
CID 170903402
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)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109953
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclopentyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109954
2-(3-Ethyl-1,5,5,5-tetrafluoropent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109988
2-(1,5-Difluoro-3,3-dimethylpent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109995
2-[4-(2,2-Difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110001
4,4,5,5-Tetramethyl-2-[1,5,5,5-tetrafluoro-3-(2,2,2-trifluoroethyl)pent-1-enyl]-1,3,2-dioxaborolane
CID 171110004
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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane (CID 171110003) is 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane is CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane?
The InChIKey is HDJCZYUWYSJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BF4O2/c1-11(2,7-8-14(17,18)19)9-10(16)15-20-12(3,4)13(5,6)21-15/h9H,7-8H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane has a molecular weight of 310.14 g/mol, XLogP of 4.84, 4 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-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 171110003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).