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

C17H24BF2NO3 — CID 164686415

IUPACN-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
SMILESCC(=O)NC(CC(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H24BF2NO3/c1-11(22)21-14(10-15(19)20)12-6-8-13(9-7-12)18-23-16(2,3)17(4,5)24-18/h6-9,14-15H,10H2,1-5H3,(H,21,22)
InChIKeyQXTZPWQUFWJDQW-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.82
Rot. Bonds5

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

N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide (PubChem CID 164686415) has the molecular formula C17H24BF2NO3 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
PubChem CID164686415
Molecular FormulaC17H24BF2NO3
Molecular Weight339.19 g/mol
Exact Mass339.18
IUPAC NameN-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
SMILESCC(=O)NC(CC(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H24BF2NO3/c1-11(22)21-14(10-15(19)20)12-6-8-13(9-7-12)18-23-16(2,3)17(4,5)24-18/h6-9,14-15H,10H2,1-5H3,(H,21,22)
InChIKeyQXTZPWQUFWJDQW-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide
CID 571344
2,2,2-Trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 778452
2,2,2-Trifluoro-n-[(1r)-1-phenylethyl]acetamide
CID 778453
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
5-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one
CID 59166168
(S)-tert-butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)carbamate
CID 67451913
(2S)-3,3,3-trifluoro-2-methyl-N-[(1R)-1-phenylethyl]propanamide
CID 177438213
N-[(1R)-1-[4-(Trifluoromethyl)phenyl]ethyl]acetamide
CID 11128137
N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 11701141
N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16644373
N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 35026548

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The IUPAC name of N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide (CID 164686415) is N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide.
What is the SMILES notation for N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The canonical SMILES for N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide is CC(=O)NC(CC(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The InChIKey is QXTZPWQUFWJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF2NO3/c1-11(22)21-14(10-15(19)20)12-6-8-13(9-7-12)18-23-16(2,3)17(4,5)24-18/h6-9,14-15H,10H2,1-5H3,(H,21,22).
What are the key properties of N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide has a molecular weight of 339.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide is sourced from PubChem (CID 164686415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).