1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea

C₇H₁₃F₃N₂O — CID 115575963

About 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115575963) has the molecular formula C₇H₁₃F₃N₂O and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 115575963
• Molecular Formula: C₇H₁₃F₃N₂O
• Molecular Weight: 198.19 g/mol
• Exact Mass: 198.10
• IUPAC Name: 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(C)CNC(=O)NCC(F)(F)F
• InChI: InChI=1S/C7H13F3N2O/c1-5(2)3-11-6(13)12-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
• InChIKey: ZEVUXMFAWCBGQF-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.19
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115575963) is 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)CNC(=O)NCC(F)(F)F.

What is the InChIKey of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is ZEVUXMFAWCBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-5(2)3-11-6(13)12-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13).

What are the key properties of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?

1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 198.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115575963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115575963 — identifiers, structure, computed properties (public domain)

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