N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide

C21H25BF3NO5 — CID 158734290

IUPACN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(CC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C21H25BF3NO5/c1-18(2)19(3,4)31-22(30-18)12-5-6-13-14(11-29-15(13)9-12)26-17(28)20(7-8-20)10-16(27)21(23,24)25/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,26,28)
InChIKeyILMBYUAQIUQEBZ-UHFFFAOYSA-N
MW439.24 g/mol
LogP2.84
Rot. Bonds5

About N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide (PubChem CID 158734290) has the molecular formula C21H25BF3NO5 and a molecular weight of 439.24 g/mol. Its IUPAC name is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
PubChem CID158734290
Molecular FormulaC21H25BF3NO5
Molecular Weight439.24 g/mol
Exact Mass439.18
IUPAC NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(CC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C21H25BF3NO5/c1-18(2)19(3,4)31-22(30-18)12-5-6-13-14(11-29-15(13)9-12)26-17(28)20(7-8-20)10-16(27)21(23,24)25/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,26,28)
InChIKeyILMBYUAQIUQEBZ-UHFFFAOYSA-N
XLogP2.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide (CID 158734290) is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide is CC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(CC(=O)C(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
The InChIKey is ILMBYUAQIUQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF3NO5/c1-18(2)19(3,4)31-22(30-18)12-5-6-13-14(11-29-15(13)9-12)26-17(28)20(7-8-20)10-16(27)21(23,24)25/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,26,28).
What are the key properties of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide has a molecular weight of 439.24 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158734290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).