[1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C₁₃H₁₇F₃N₂O₂ — CID 151946479

About [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151946479) has the molecular formula C₁₃H₁₇F₃N₂O₂ and a molecular weight of 290.29 g/mol. Its IUPAC name is [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• PubChem CID: 151946479
• Molecular Formula: C₁₃H₁₇F₃N₂O₂
• Molecular Weight: 290.29 g/mol
• Exact Mass: 290.12
• IUPAC Name: [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• SMILES: Cc1cc(N)c(CC(C)(C)OC(N)=O)cc1C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O2/c1-7-4-10(17)8(5-9(7)13(14,15)16)6-12(2,3)20-11(18)19/h4-5H,6,17H2,1-3H3,(H2,18,19)
• InChIKey: TVTGUQYFFZGUKF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.29
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The IUPAC name of [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151946479) is [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

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

The canonical SMILES for [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is Cc1cc(N)c(CC(C)(C)OC(N)=O)cc1C(F)(F)F.

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

The InChIKey is TVTGUQYFFZGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7-4-10(17)8(5-9(7)13(14,15)16)6-12(2,3)20-11(18)19/h4-5H,6,17H2,1-3H3,(H2,18,19).

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

[1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 290.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-amino-4-methyl-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151946479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151946479 — identifiers, structure, computed properties (public domain)

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