1-(difluoromethyl)-1-ethylurea

C4H8F2N2O — CID 87181884

IUPAC1-(difluoromethyl)-1-ethylurea
SMILESCCN(C(N)=O)C(F)F
InChIInChI=1S/C4H8F2N2O/c1-2-8(3(5)6)4(7)9/h3H,2H2,1H3,(H2,7,9)
InChIKeyXDKJTFXRNRGYFB-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.61
Rot. Bonds2

About 1-(difluoromethyl)-1-ethylurea

1-(difluoromethyl)-1-ethylurea (PubChem CID 87181884) has the molecular formula C4H8F2N2O and a molecular weight of 138.12 g/mol. Its IUPAC name is 1-(difluoromethyl)-1-ethylurea.

Molecular Properties

Compound Name1-(difluoromethyl)-1-ethylurea
PubChem CID87181884
Molecular FormulaC4H8F2N2O
Molecular Weight138.12 g/mol
Exact Mass138.06
IUPAC Name1-(difluoromethyl)-1-ethylurea
SMILESCCN(C(N)=O)C(F)F
InChIInChI=1S/C4H8F2N2O/c1-2-8(3(5)6)4(7)9/h3H,2H2,1H3,(H2,7,9)
InChIKeyXDKJTFXRNRGYFB-UHFFFAOYSA-N
XLogP0.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-1-ethylurea?
The IUPAC name of 1-(difluoromethyl)-1-ethylurea (CID 87181884) is 1-(difluoromethyl)-1-ethylurea.
What is the SMILES notation for 1-(difluoromethyl)-1-ethylurea?
The canonical SMILES for 1-(difluoromethyl)-1-ethylurea is CCN(C(N)=O)C(F)F.
What is the InChIKey of 1-(difluoromethyl)-1-ethylurea?
The InChIKey is XDKJTFXRNRGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2N2O/c1-2-8(3(5)6)4(7)9/h3H,2H2,1H3,(H2,7,9).
What are the key properties of 1-(difluoromethyl)-1-ethylurea?
1-(difluoromethyl)-1-ethylurea has a molecular weight of 138.12 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-1-ethylurea is sourced from PubChem (CID 87181884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).