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

C18H25BClFO2 — CID 171110451

IUPAC2-[4-(4-chlorophenyl)-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)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25BClFO2/c1-16(2,11-13-7-9-14(20)10-8-13)12-15(21)19-22-17(3,4)18(5,6)23-19/h7-10,12H,11H2,1-6H3
InChIKeyDKFMDQVFAVFYCU-UHFFFAOYSA-N
MW338.66 g/mol
LogP5.39
Rot. Bonds4

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

2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110451) has the molecular formula C18H25BClFO2 and a molecular weight of 338.66 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110451
Molecular FormulaC18H25BClFO2
Molecular Weight338.66 g/mol
Exact Mass338.16
IUPAC Name2-[4-(4-chlorophenyl)-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)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25BClFO2/c1-16(2,11-13-7-9-14(20)10-8-13)12-15(21)19-22-17(3,4)18(5,6)23-19/h7-10,12H,11H2,1-6H3
InChIKeyDKFMDQVFAVFYCU-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110451) is 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-chlorophenyl)-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)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DKFMDQVFAVFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BClFO2/c1-16(2,11-13-7-9-14(20)10-8-13)12-15(21)19-22-17(3,4)18(5,6)23-19/h7-10,12H,11H2,1-6H3.
What are the key properties of 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.66 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).