benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

About benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 170813078) has the molecular formula C24H27BF3NO4 and a molecular weight of 461.29 g/mol. Its IUPAC name is benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name	benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID	170813078
Molecular Formula	C24H27BF3NO4
Molecular Weight	461.29 g/mol
Exact Mass	461.20
IUPAC Name	benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILES	CC1(C)OB(C(=Cc2ccccc2C(F)(F)F)CNC(=O)OCc2ccccc2)OC1(C)C
InChI	InChI=1S/C24H27BF3NO4/c1-22(2)23(3,4)33-25(32-22)19(14-18-12-8-9-13-20(18)24(26,27)28)15-29-21(30)31-16-17-10-6-5-7-11-17/h5-14H,15-16H2,1-4H3,(H,29,30)
InChIKey	BICBQBPSAHWTHV-UHFFFAOYSA-N
XLogP	5.65
TPSA	56.79 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 170813078) is benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccccc2C(F)(F)F)CNC(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The InChIKey is BICBQBPSAHWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BF3NO4/c1-22(2)23(3,4)33-25(32-22)19(14-18-12-8-9-13-20(18)24(26,27)28)15-29-21(30)31-16-17-10-6-5-7-11-17/h5-14H,15-16H2,1-4H3,(H,29,30).

What are the key properties of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 461.29 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170813078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).