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

C31H31BF3NO5 — CID 170811742

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

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (PubChem CID 170811742) has the molecular formula C31H31BF3NO5 and a molecular weight of 565.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
• PubChem CID: 170811742
• Molecular Formula: C31H31BF3NO5
• Molecular Weight: 565.40 g/mol
• Exact Mass: 565.22
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(OC(F)(F)F)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H31BF3NO5/c1-29(2)30(3,4)41-32(40-29)21(17-20-13-15-22(16-14-20)39-31(33,34)35)18-36-28(37)38-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27H,18-19H2,1-4H3,(H,36,37)
• InChIKey: MRBHAUKAUKBDTA-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.40
LogP ≤ 5	7.14
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 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (CID 170811742) is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(OC(F)(F)F)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is MRBHAUKAUKBDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BF3NO5/c1-29(2)30(3,4)41-32(40-29)21(17-20-13-15-22(16-14-20)39-31(33,34)35)18-36-28(37)38-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27H,18-19H2,1-4H3,(H,36,37).

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

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate has a molecular weight of 565.40 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170811742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).