3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide

C16H21BF3NO3 — CID 138985960

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C16H21BF3NO3/c1-10-6-11(13(22)21-9-16(18,19)20)8-12(7-10)17-23-14(2,3)15(4,5)24-17/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyZACHQABSYAEPEG-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 138985960) has the molecular formula C16H21BF3NO3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID138985960
Molecular FormulaC16H21BF3NO3
Molecular Weight343.15 g/mol
Exact Mass343.16
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C16H21BF3NO3/c1-10-6-11(13(22)21-9-16(18,19)20)8-12(7-10)17-23-14(2,3)15(4,5)24-17/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyZACHQABSYAEPEG-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide 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-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethylbenzamide
CID 113462790
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 158624868
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
(2R)-2-(3,5-dimethylanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 39912363
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
CID 176508254
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide (CID 138985960) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NCC(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZACHQABSYAEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO3/c1-10-6-11(13(22)21-9-16(18,19)20)8-12(7-10)17-23-14(2,3)15(4,5)24-17/h6-8H,9H2,1-5H3,(H,21,22).
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 343.15 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 138985960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).