1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea

C5H9F3N2O2 — CID 115712426

IUPAC1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCN(C)C(=O)NOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-10(2)4(11)9-12-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyLVUWSMNAGPJZJY-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.75
Rot. Bonds2

About 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea

1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 115712426) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea
PubChem CID115712426
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCN(C)C(=O)NOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-10(2)4(11)9-12-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyLVUWSMNAGPJZJY-UHFFFAOYSA-N
XLogP0.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea?
The IUPAC name of 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea (CID 115712426) is 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea.
What is the SMILES notation for 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea?
The canonical SMILES for 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea is CN(C)C(=O)NOCC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea?
The InChIKey is LVUWSMNAGPJZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c1-10(2)4(11)9-12-3-5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea?
1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 186.13 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 115712426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).