[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate

C₁₂H₁₃F₃N₂O₄ — CID 152722454

About [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate

[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (PubChem CID 152722454) has the molecular formula C₁₂H₁₃F₃N₂O₄ and a molecular weight of 306.24 g/mol. Its IUPAC name is [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
• PubChem CID: 152722454
• Molecular Formula: C₁₂H₁₃F₃N₂O₄
• Molecular Weight: 306.24 g/mol
• Exact Mass: 306.08
• IUPAC Name: [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
• SMILES: CC(C)(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
• InChI: InChI=1S/C12H13F3N2O4/c1-11(2,21-10(16)18)6-7-3-4-8(12(13,14)15)5-9(7)17(19)20/h3-5H,6H2,1-2H3,(H2,16,18)
• InChIKey: ZVXJQQHIOVOVAK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.24
LogP ≤ 5	3.03
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 [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?

The IUPAC name of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (CID 152722454) is [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

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

The canonical SMILES for [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is CC(C)(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O.

What is the InChIKey of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?

The InChIKey is ZVXJQQHIOVOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,21-10(16)18)6-7-3-4-8(12(13,14)15)5-9(7)17(19)20/h3-5H,6H2,1-2H3,(H2,16,18).

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

[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate has a molecular weight of 306.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 152722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152722454 — identifiers, structure, computed properties (public domain)

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