1-(2,2-difluoroethoxy)-3-methylurea

C4H8F2N2O2 — CID 126993725

IUPAC1-(2,2-difluoroethoxy)-3-methylurea
SMILESCNC(=O)NOCC(F)F
InChIInChI=1S/C4H8F2N2O2/c1-7-4(9)8-10-2-3(5)6/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyXVSIZLRQHUPTHB-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.11
Rot. Bonds3

About 1-(2,2-difluoroethoxy)-3-methylurea

1-(2,2-difluoroethoxy)-3-methylurea (PubChem CID 126993725) has the molecular formula C4H8F2N2O2 and a molecular weight of 154.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-3-methylurea.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-3-methylurea
PubChem CID126993725
Molecular FormulaC4H8F2N2O2
Molecular Weight154.12 g/mol
Exact Mass154.06
IUPAC Name1-(2,2-difluoroethoxy)-3-methylurea
SMILESCNC(=O)NOCC(F)F
InChIInChI=1S/C4H8F2N2O2/c1-7-4(9)8-10-2-3(5)6/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyXVSIZLRQHUPTHB-UHFFFAOYSA-N
XLogP0.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.11
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-difluoroethoxy)-3-methylurea?
The IUPAC name of 1-(2,2-difluoroethoxy)-3-methylurea (CID 126993725) is 1-(2,2-difluoroethoxy)-3-methylurea.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-3-methylurea?
The canonical SMILES for 1-(2,2-difluoroethoxy)-3-methylurea is CNC(=O)NOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-3-methylurea?
The InChIKey is XVSIZLRQHUPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2N2O2/c1-7-4(9)8-10-2-3(5)6/h3H,2H2,1H3,(H2,7,8,9).
What are the key properties of 1-(2,2-difluoroethoxy)-3-methylurea?
1-(2,2-difluoroethoxy)-3-methylurea has a molecular weight of 154.12 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-3-methylurea is sourced from PubChem (CID 126993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).