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

C24H26BF4NO5 — CID 170813603

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

benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813603) has the molecular formula C24H26BF4NO5 and a molecular weight of 495.28 g/mol. Its IUPAC name is benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170813603
• Molecular Formula: C24H26BF4NO5
• Molecular Weight: 495.28 g/mol
• Exact Mass: 495.18
• IUPAC Name: benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cc(OC(F)(F)F)ccc2F)CNC(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C24H26BF4NO5/c1-22(2)23(3,4)35-25(34-22)18(14-30-21(31)32-15-16-8-6-5-7-9-16)12-17-13-19(10-11-20(17)26)33-24(27,28)29/h5-13H,14-15H2,1-4H3,(H,30,31)
• InChIKey: PIANBDRMQPZBCP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.28
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813603) is benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

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

The canonical SMILES for benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(OC(F)(F)F)ccc2F)CNC(=O)OCc2ccccc2)OC1(C)C.

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

The InChIKey is PIANBDRMQPZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BF4NO5/c1-22(2)23(3,4)35-25(34-22)18(14-30-21(31)32-15-16-8-6-5-7-9-16)12-17-13-19(10-11-20(17)26)33-24(27,28)29/h5-13H,14-15H2,1-4H3,(H,30,31).

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

benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 495.28 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).