2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H27BF4O5 — CID 171113088

IUPAC2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc(OC)c1C(CCOCC(F)(F)F)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27BF4O5/c1-18(2)19(3,4)30-21(29-18)17(22)13(10-11-28-12-20(23,24)25)16-14(26-5)8-7-9-15(16)27-6/h7-9H,10-12H2,1-6H3
InChIKeyXRYCRQWLURCMCN-UHFFFAOYSA-N
MW434.24 g/mol
LogP4.98
Rot. Bonds8

About 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113088) has the molecular formula C20H27BF4O5 and a molecular weight of 434.24 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113088
Molecular FormulaC20H27BF4O5
Molecular Weight434.24 g/mol
Exact Mass434.19
IUPAC Name2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc(OC)c1C(CCOCC(F)(F)F)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27BF4O5/c1-18(2)19(3,4)30-21(29-18)17(22)13(10-11-28-12-20(23,24)25)16-14(26-5)8-7-9-15(16)27-6/h7-9H,10-12H2,1-6H3
InChIKeyXRYCRQWLURCMCN-UHFFFAOYSA-N
XLogP4.98
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113064
2-[4-ethoxy-1-fluoro-2-(5-fluoro-2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113183
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200
2-[2-(2,3-dimethoxyphenyl)-1-fluoro-3-methylsulfanylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114602
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113101
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113195
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113111
2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113088) is 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cccc(OC)c1C(CCOCC(F)(F)F)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XRYCRQWLURCMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF4O5/c1-18(2)19(3,4)30-21(29-18)17(22)13(10-11-28-12-20(23,24)25)16-14(26-5)8-7-9-15(16)27-6/h7-9H,10-12H2,1-6H3.
What are the key properties of 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 434.24 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).