4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C16H20BF3O2 — CID 121000006

IUPAC4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(F)(F)F
InChIInChI=1S/C16H20BF3O2/c1-6-8-11-12(16(18,19)20)9-7-10-13(11)17-21-14(2,3)15(4,5)22-17/h6-7,9-10H,1,8H2,2-5H3
InChIKeyRHNFPJCSJIFQMG-UHFFFAOYSA-N
MW312.14 g/mol
LogP3.73
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 121000006) has the molecular formula C16H20BF3O2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID121000006
Molecular FormulaC16H20BF3O2
Molecular Weight312.14 g/mol
Exact Mass312.15
IUPAC Name4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(F)(F)F
InChIInChI=1S/C16H20BF3O2/c1-6-8-11-12(16(18,19)20)9-7-10-13(11)17-21-14(2,3)15(4,5)22-17/h6-7,9-10H,1,8H2,2-5H3
InChIKeyRHNFPJCSJIFQMG-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 121000006) is 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is C=CCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is RHNFPJCSJIFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF3O2/c1-6-8-11-12(16(18,19)20)9-7-10-13(11)17-21-14(2,3)15(4,5)22-17/h6-7,9-10H,1,8H2,2-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 312.14 g/mol, XLogP of 3.73, 3 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-[2-prop-2-enyl-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 121000006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).