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

C14H19BBrNO3 — CID 167461806

IUPACN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BBrNO3/c1-9(18)17-12-7-10(6-11(16)8-12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKeyFBWKWXNBPXKAMF-UHFFFAOYSA-N
MW340.03 g/mol
LogP2.71
Rot. Bonds2

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

N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 167461806) has the molecular formula C14H19BBrNO3 and a molecular weight of 340.03 g/mol. Its IUPAC name is N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID167461806
Molecular FormulaC14H19BBrNO3
Molecular Weight340.03 g/mol
Exact Mass339.06
IUPAC NameN-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BBrNO3/c1-9(18)17-12-7-10(6-11(16)8-12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKeyFBWKWXNBPXKAMF-UHFFFAOYSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.03
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 75486283
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene
CID 175425236
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 167461806) is N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(=O)Nc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is FBWKWXNBPXKAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BBrNO3/c1-9(18)17-12-7-10(6-11(16)8-12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18).
What are the key properties of N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 340.03 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167461806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).