9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C31H30BBrF3NO4 — CID 170812204

About 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812204) has the molecular formula C31H30BBrF3NO4 and a molecular weight of 628.29 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170812204
• Molecular Formula: C31H30BBrF3NO4
• Molecular Weight: 628.29 g/mol
• Exact Mass: 627.14
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(Br)c(C(F)(F)F)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H30BBrF3NO4/c1-29(2)30(3,4)41-32(40-29)20(15-19-13-14-27(33)26(16-19)31(34,35)36)17-37-28(38)39-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25H,17-18H2,1-4H3,(H,37,38)
• InChIKey: GDUUPGPILNXSBE-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.29
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812204) is 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(Br)c(C(F)(F)F)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is GDUUPGPILNXSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BBrF3NO4/c1-29(2)30(3,4)41-32(40-29)20(15-19-13-14-27(33)26(16-19)31(34,35)36)17-37-28(38)39-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25H,17-18H2,1-4H3,(H,37,38).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 628.29 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).