1-[(2,2-difluoroacetyl)amino]-1-methylurea

C4H7F2N3O2 — CID 23508224

IUPAC1-[(2,2-difluoroacetyl)amino]-1-methylurea
SMILESCN(NC(=O)C(F)F)C(N)=O
InChIInChI=1S/C4H7F2N3O2/c1-9(4(7)11)8-3(10)2(5)6/h2H,1H3,(H2,7,11)(H,8,10)
InChIKeyXOKUXCRAZMUNQI-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.71
Rot. Bonds1

About 1-[(2,2-difluoroacetyl)amino]-1-methylurea

1-[(2,2-difluoroacetyl)amino]-1-methylurea (PubChem CID 23508224) has the molecular formula C4H7F2N3O2 and a molecular weight of 167.12 g/mol. Its IUPAC name is 1-[(2,2-difluoroacetyl)amino]-1-methylurea.

Molecular Properties

Compound Name1-[(2,2-difluoroacetyl)amino]-1-methylurea
PubChem CID23508224
Molecular FormulaC4H7F2N3O2
Molecular Weight167.12 g/mol
Exact Mass167.05
IUPAC Name1-[(2,2-difluoroacetyl)amino]-1-methylurea
SMILESCN(NC(=O)C(F)F)C(N)=O
InChIInChI=1S/C4H7F2N3O2/c1-9(4(7)11)8-3(10)2(5)6/h2H,1H3,(H2,7,11)(H,8,10)
InChIKeyXOKUXCRAZMUNQI-UHFFFAOYSA-N
XLogP-0.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.71
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-difluoroacetyl)amino]-1-methylurea?
The IUPAC name of 1-[(2,2-difluoroacetyl)amino]-1-methylurea (CID 23508224) is 1-[(2,2-difluoroacetyl)amino]-1-methylurea.
What is the SMILES notation for 1-[(2,2-difluoroacetyl)amino]-1-methylurea?
The canonical SMILES for 1-[(2,2-difluoroacetyl)amino]-1-methylurea is CN(NC(=O)C(F)F)C(N)=O.
What is the InChIKey of 1-[(2,2-difluoroacetyl)amino]-1-methylurea?
The InChIKey is XOKUXCRAZMUNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2N3O2/c1-9(4(7)11)8-3(10)2(5)6/h2H,1H3,(H2,7,11)(H,8,10).
What are the key properties of 1-[(2,2-difluoroacetyl)amino]-1-methylurea?
1-[(2,2-difluoroacetyl)amino]-1-methylurea has a molecular weight of 167.12 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoroacetyl)amino]-1-methylurea is sourced from PubChem (CID 23508224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).