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

C5H9F3N2O2 — CID 115704058

IUPAC1-ethyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCCNC(=O)NOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-2-9-4(11)10-12-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11)
InChIKeyRICUCROZPWDKNB-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.80
Rot. Bonds3

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

1-ethyl-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 115704058) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

Compound Name1-ethyl-3-(2,2,2-trifluoroethoxy)urea
PubChem CID115704058
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name1-ethyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCCNC(=O)NOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-2-9-4(11)10-12-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11)
InChIKeyRICUCROZPWDKNB-UHFFFAOYSA-N
XLogP0.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.80
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-ethyl-3-(2,2,2-trifluoroethoxy)urea?
The IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethoxy)urea (CID 115704058) is 1-ethyl-3-(2,2,2-trifluoroethoxy)urea.
What is the SMILES notation for 1-ethyl-3-(2,2,2-trifluoroethoxy)urea?
The canonical SMILES for 1-ethyl-3-(2,2,2-trifluoroethoxy)urea is CCNC(=O)NOCC(F)(F)F.
What is the InChIKey of 1-ethyl-3-(2,2,2-trifluoroethoxy)urea?
The InChIKey is RICUCROZPWDKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c1-2-9-4(11)10-12-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11).
What are the key properties of 1-ethyl-3-(2,2,2-trifluoroethoxy)urea?
1-ethyl-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 186.13 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 115704058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).