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

C16H21BClF2NO3 — CID 166131149

IUPACN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide
SMILESCC(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)F
InChIInChI=1S/C16H21BClF2NO3/c1-9(22)21-13(14(19)20)11-7-6-10(8-12(11)18)17-23-15(2,3)16(4,5)24-17/h6-8,13-14H,1-5H3,(H,21,22)
InChIKeyWDVXKYKRMNIGMQ-UHFFFAOYSA-N
MW359.61 g/mol
LogP3.08
Rot. Bonds4

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

N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide (PubChem CID 166131149) has the molecular formula C16H21BClF2NO3 and a molecular weight of 359.61 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide
PubChem CID166131149
Molecular FormulaC16H21BClF2NO3
Molecular Weight359.61 g/mol
Exact Mass359.13
IUPAC NameN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide
SMILESCC(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)F
InChIInChI=1S/C16H21BClF2NO3/c1-9(22)21-13(14(19)20)11-7-6-10(8-12(11)18)17-23-15(2,3)16(4,5)24-17/h6-8,13-14H,1-5H3,(H,21,22)
InChIKeyWDVXKYKRMNIGMQ-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]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-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 78324209
N-[1-(3-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 140255567
N-[1-(4-chlorophenyl)-2,2-difluoroethyl]acetamide
CID 11053548
N-[1-(4-chlorophenyl)-2,2-difluoropropyl]acetamide
CID 134936945
N-[1-(4-chlorophenyl)-2,2-difluoropropyl]propanamide
CID 134937789
N-[(2S)-3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 134966993
N-[1-(4-chlorophenyl)-2,2-difluoroethyl]propanamide
CID 134986429
N-[3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065022
N-[(1S)-1-(3-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 139194092
2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 155929581
N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide
CID 162416438
2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 164681013

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide?
The IUPAC name of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide (CID 166131149) is N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide.
What is the SMILES notation for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide?
The canonical SMILES for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide is CC(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)F.
What is the InChIKey of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide?
The InChIKey is WDVXKYKRMNIGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BClF2NO3/c1-9(22)21-13(14(19)20)11-7-6-10(8-12(11)18)17-23-15(2,3)16(4,5)24-17/h6-8,13-14H,1-5H3,(H,21,22).
What are the key properties of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide?
N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide has a molecular weight of 359.61 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide is sourced from PubChem (CID 166131149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).