2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C17H26BFN2O3 — CID 174027999

IUPAC2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(NC(=O)CN(C)C)cc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFN2O3/c1-11-8-12(20-14(22)10-21(6)7)9-13(19)15(11)18-23-16(2,3)17(4,5)24-18/h8-9H,10H2,1-7H3,(H,20,22)
InChIKeyNAWKFHIJKXIZOO-UHFFFAOYSA-N
MW336.22 g/mol
LogP1.93
Rot. Bonds4

About 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 174027999) has the molecular formula C17H26BFN2O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID174027999
Molecular FormulaC17H26BFN2O3
Molecular Weight336.22 g/mol
Exact Mass336.20
IUPAC Name2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(NC(=O)CN(C)C)cc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFN2O3/c1-11-8-12(20-14(22)10-21(6)7)9-13(19)15(11)18-23-16(2,3)17(4,5)24-18/h8-9H,10H2,1-7H3,(H,20,22)
InChIKeyNAWKFHIJKXIZOO-UHFFFAOYSA-N
XLogP1.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 51.93
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-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 174027999) is 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is Cc1cc(NC(=O)CN(C)C)cc(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is NAWKFHIJKXIZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFN2O3/c1-11-8-12(20-14(22)10-21(6)7)9-13(19)15(11)18-23-16(2,3)17(4,5)24-18/h8-9H,10H2,1-7H3,(H,20,22).
What are the key properties of 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 336.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 174027999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).