2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide

C16H19BF3NO4 — CID 162341902

IUPAC2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide
SMILESCC1(C)OB(c2ccc3c(c2)[C@H](NC(=O)C(F)(F)F)CO3)OC1(C)C
InChIInChI=1S/C16H19BF3NO4/c1-14(2)15(3,4)25-17(24-14)9-5-6-12-10(7-9)11(8-23-12)21-13(22)16(18,19)20/h5-7,11H,8H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyHNONEROCWNGJFO-LLVKDONJSA-N
MW357.14 g/mol
LogP2.10
Rot. Bonds2

About 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide

2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide (PubChem CID 162341902) has the molecular formula C16H19BF3NO4 and a molecular weight of 357.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide
PubChem CID162341902
Molecular FormulaC16H19BF3NO4
Molecular Weight357.14 g/mol
Exact Mass357.14
IUPAC Name2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide
SMILESCC1(C)OB(c2ccc3c(c2)[C@H](NC(=O)C(F)(F)F)CO3)OC1(C)C
InChIInChI=1S/C16H19BF3NO4/c1-14(2)15(3,4)25-17(24-14)9-5-6-12-10(7-9)11(8-23-12)21-13(22)16(18,19)20/h5-7,11H,8H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyHNONEROCWNGJFO-LLVKDONJSA-N
XLogP2.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide (CID 162341902) is 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide is CC1(C)OB(c2ccc3c(c2)[C@H](NC(=O)C(F)(F)F)CO3)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The InChIKey is HNONEROCWNGJFO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19BF3NO4/c1-14(2)15(3,4)25-17(24-14)9-5-6-12-10(7-9)11(8-23-12)21-13(22)16(18,19)20/h5-7,11H,8H2,1-4H3,(H,21,22)/t11-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide?
2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide has a molecular weight of 357.14 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide is sourced from PubChem (CID 162341902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).