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

C23H27BF3NO3 — CID 66607577

IUPACN-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)c1ccccc1
InChIInChI=1S/C23H27BF3NO3/c1-6-28(20(29)16-10-8-7-9-11-16)15-17-14-18(23(25,26)27)12-13-19(17)24-30-21(2,3)22(4,5)31-24/h7-14H,6,15H2,1-5H3
InChIKeyZKQWWZFRVATCRM-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.67
Rot. Bonds5

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

N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 66607577) has the molecular formula C23H27BF3NO3 and a molecular weight of 433.28 g/mol. Its IUPAC name is N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID66607577
Molecular FormulaC23H27BF3NO3
Molecular Weight433.28 g/mol
Exact Mass433.20
IUPAC NameN-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)c1ccccc1
InChIInChI=1S/C23H27BF3NO3/c1-6-28(20(29)16-10-8-7-9-11-16)15-17-14-18(23(25,26)27)12-13-19(17)24-30-21(2,3)22(4,5)31-24/h7-14H,6,15H2,1-5H3
InChIKeyZKQWWZFRVATCRM-UHFFFAOYSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide (CID 66607577) is N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide is CCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is ZKQWWZFRVATCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BF3NO3/c1-6-28(20(29)16-10-8-7-9-11-16)15-17-14-18(23(25,26)27)12-13-19(17)24-30-21(2,3)22(4,5)31-24/h7-14H,6,15H2,1-5H3.
What are the key properties of N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide?
N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 433.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 66607577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).