4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane

C17H22BF3O3 — CID 171114104

IUPAC4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
SMILESCOc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C(C)(F)F)cc1
InChIInChI=1S/C17H22BF3O3/c1-15(2)16(3,4)24-18(23-15)14(19)13(17(5,20)21)11-7-9-12(22-6)10-8-11/h7-10H,1-6H3
InChIKeyJADNMEZZWDTBOI-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.66
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane (PubChem CID 171114104) has the molecular formula C17H22BF3O3 and a molecular weight of 342.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
PubChem CID171114104
Molecular FormulaC17H22BF3O3
Molecular Weight342.17 g/mol
Exact Mass342.16
IUPAC Name4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
SMILESCOc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C(C)(F)F)cc1
InChIInChI=1S/C17H22BF3O3/c1-15(2)16(3,4)24-18(23-15)14(19)13(17(5,20)21)11-7-9-12(22-6)10-8-11/h7-10H,1-6H3
InChIKeyJADNMEZZWDTBOI-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline
CID 171112814
1-methoxy-4-[(Z)-1,1,1-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]benzene
CID 10958235
2-[1-fluoro-4-phenoxy-2-[4-(trifluoromethoxy)phenyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113170
1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112327
ethyl (E)-3-(4-methoxyphenyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 154711690
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
[(Z)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-trimethylsilane
CID 11322461
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
CID 171112272
1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene
CID 11358288
2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 126961435
2-[2-(4-tert-butylphenyl)-5-chloro-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112038
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane (CID 171114104) is 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane is COc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C(C)(F)F)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is JADNMEZZWDTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF3O3/c1-15(2)16(3,4)24-18(23-15)14(19)13(17(5,20)21)11-7-9-12(22-6)10-8-11/h7-10H,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 342.17 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171114104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).