N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide

C16H21BF3NO3 — CID 176508254

IUPACN-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H21BF3NO3/c1-6-21-13(22)10-7-8-11(16(18,19)20)12(9-10)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3,(H,21,22)
InChIKeyPBZFGJZTLAETGH-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.75
Rot. Bonds3

About N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide

N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 176508254) has the molecular formula C16H21BF3NO3 and a molecular weight of 343.15 g/mol. Its IUPAC name is N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID176508254
Molecular FormulaC16H21BF3NO3
Molecular Weight343.15 g/mol
Exact Mass343.16
IUPAC NameN-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H21BF3NO3/c1-6-21-13(22)10-7-8-11(16(18,19)20)12(9-10)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3,(H,21,22)
InChIKeyPBZFGJZTLAETGH-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138986042
ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate
CID 166493154
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
N-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide (CID 176508254) is N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide is CCNC(=O)c1ccc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is PBZFGJZTLAETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO3/c1-6-21-13(22)10-7-8-11(16(18,19)20)12(9-10)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3,(H,21,22).
What are the key properties of N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide?
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 343.15 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 176508254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).