3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea

C₁₂H₁₄F₂N₂O₂ — CID 115612021

About 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea

3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea (PubChem CID 115612021) has the molecular formula C₁₂H₁₄F₂N₂O₂ and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea.

Molecular Properties

• Compound Name: 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
• PubChem CID: 115612021
• Molecular Formula: C₁₂H₁₄F₂N₂O₂
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.10
• IUPAC Name: 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
• SMILES: CC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1
• InChI: InChI=1S/C12H14F2N2O2/c1-8(17)9-3-5-10(6-4-9)15-12(18)16(2)7-11(13)14/h3-6,11H,7H2,1-2H3,(H,15,18)
• InChIKey: YMHYBWOOYNSGGW-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.25
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?

The IUPAC name of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea (CID 115612021) is 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea.

What is the SMILES notation for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?

The canonical SMILES for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea is CC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1.

What is the InChIKey of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?

The InChIKey is YMHYBWOOYNSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-8(17)9-3-5-10(6-4-9)15-12(18)16(2)7-11(13)14/h3-6,11H,7H2,1-2H3,(H,15,18).

What are the key properties of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?

3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea has a molecular weight of 256.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea is sourced from PubChem (CID 115612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115612021 — identifiers, structure, computed properties (public domain)

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