1-(2,2-difluoropropanoylamino)-1-methylurea

C5H9F2N3O2 — CID 130917712

IUPAC1-(2,2-difluoropropanoylamino)-1-methylurea
SMILESCN(NC(=O)C(C)(F)F)C(N)=O
InChIInChI=1S/C5H9F2N3O2/c1-5(6,7)3(11)9-10(2)4(8)12/h1-2H3,(H2,8,12)(H,9,11)
InChIKeyJETJYVQBVGDLBF-UHFFFAOYSA-N
MW181.14 g/mol
LogP-0.32
Rot. Bonds1

About 1-(2,2-difluoropropanoylamino)-1-methylurea

1-(2,2-difluoropropanoylamino)-1-methylurea (PubChem CID 130917712) has the molecular formula C5H9F2N3O2 and a molecular weight of 181.14 g/mol. Its IUPAC name is 1-(2,2-difluoropropanoylamino)-1-methylurea.

Molecular Properties

Compound Name1-(2,2-difluoropropanoylamino)-1-methylurea
PubChem CID130917712
Molecular FormulaC5H9F2N3O2
Molecular Weight181.14 g/mol
Exact Mass181.07
IUPAC Name1-(2,2-difluoropropanoylamino)-1-methylurea
SMILESCN(NC(=O)C(C)(F)F)C(N)=O
InChIInChI=1S/C5H9F2N3O2/c1-5(6,7)3(11)9-10(2)4(8)12/h1-2H3,(H2,8,12)(H,9,11)
InChIKeyJETJYVQBVGDLBF-UHFFFAOYSA-N
XLogP-0.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropanoylamino)-1-methylurea?
The IUPAC name of 1-(2,2-difluoropropanoylamino)-1-methylurea (CID 130917712) is 1-(2,2-difluoropropanoylamino)-1-methylurea.
What is the SMILES notation for 1-(2,2-difluoropropanoylamino)-1-methylurea?
The canonical SMILES for 1-(2,2-difluoropropanoylamino)-1-methylurea is CN(NC(=O)C(C)(F)F)C(N)=O.
What is the InChIKey of 1-(2,2-difluoropropanoylamino)-1-methylurea?
The InChIKey is JETJYVQBVGDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N3O2/c1-5(6,7)3(11)9-10(2)4(8)12/h1-2H3,(H2,8,12)(H,9,11).
What are the key properties of 1-(2,2-difluoropropanoylamino)-1-methylurea?
1-(2,2-difluoropropanoylamino)-1-methylurea has a molecular weight of 181.14 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropanoylamino)-1-methylurea is sourced from PubChem (CID 130917712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).