[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C₁₂H₁₂F₄N₂O₄ — CID 151351588

About [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151351588) has the molecular formula C₁₂H₁₂F₄N₂O₄ and a molecular weight of 324.23 g/mol. Its IUPAC name is [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• PubChem CID: 151351588
• Molecular Formula: C₁₂H₁₂F₄N₂O₄
• Molecular Weight: 324.23 g/mol
• Exact Mass: 324.07
• IUPAC Name: [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• SMILES: CC(C)(Cc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
• InChI: InChI=1S/C12H12F4N2O4/c1-11(2,22-10(17)19)5-6-3-8(13)7(12(14,15)16)4-9(6)18(20)21/h3-4H,5H2,1-2H3,(H2,17,19)
• InChIKey: OMPDNYINNFTNDY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.23
LogP ≤ 5	3.17
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 [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The IUPAC name of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151351588) is [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

What is the SMILES notation for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The canonical SMILES for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O.

What is the InChIKey of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The InChIKey is OMPDNYINNFTNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c1-11(2,22-10(17)19)5-6-3-8(13)7(12(14,15)16)4-9(6)18(20)21/h3-4H,5H2,1-2H3,(H2,17,19).

What are the key properties of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 324.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151351588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151351588 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.