Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate

C₁₀H₁₆F₃NO₃ — CID 162411497

About Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate

Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate (PubChem CID 162411497) has the molecular formula C₁₀H₁₆F₃NO₃ and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate
• PubChem CID: 162411497
• Molecular Formula: C₁₀H₁₆F₃NO₃
• Molecular Weight: 255.24 g/mol
• Exact Mass: 255.11
• IUPAC Name: tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate
• SMILES: C=CCOC(NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C10H16F3NO3/c1-5-6-16-7(10(11,12)13)14-8(15)17-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,14,15)
• InChIKey: YKESMAFWKMKFBG-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.24
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate?

The IUPAC name of Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate (CID 162411497) is tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate.

What is the SMILES notation for Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate?

The canonical SMILES for Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate is C=CCOC(NC(=O)OC(C)(C)C)C(F)(F)F.

What is the InChIKey of Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate?

The InChIKey is YKESMAFWKMKFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-5-6-16-7(10(11,12)13)14-8(15)17-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,14,15).

What are the key properties of Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate?

Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate has a molecular weight of 255.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-(2,2,2-trifluoro-1-prop-2-enoxyethyl)carbamate is sourced from PubChem (CID 162411497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162411497 — identifiers, structure, computed properties (public domain)

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