9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C25H19F3N2O4 — CID 169470492

About 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169470492) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
• PubChem CID: 169470492
• Molecular Formula: C25H19F3N2O4
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.13
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
• SMILES: O=C(NCC=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H19F3N2O4/c26-25(27,28)17-12-11-16(23(14-17)30(32)33)6-5-13-29-24(31)34-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,22H,13,15H2,(H,29,31)
• InChIKey: HLMBKOGMWOMPMF-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 169470492) is 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

The InChIKey is HLMBKOGMWOMPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c26-25(27,28)17-12-11-16(23(14-17)30(32)33)6-5-13-29-24(31)34-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,22H,13,15H2,(H,29,31).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 468.43 g/mol, XLogP of 6.17, 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-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169470492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).