1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea

C8H15F3N2O3 — CID 108866130

IUPAC1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea
SMILESCCOC(CNC(=O)NC(F)(F)F)OCC
InChIInChI=1S/C8H15F3N2O3/c1-3-15-6(16-4-2)5-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyHTHZSBVDMSZCAW-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.20
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea

1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea (PubChem CID 108866130) has the molecular formula C8H15F3N2O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea
PubChem CID108866130
Molecular FormulaC8H15F3N2O3
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea
SMILESCCOC(CNC(=O)NC(F)(F)F)OCC
InChIInChI=1S/C8H15F3N2O3/c1-3-15-6(16-4-2)5-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyHTHZSBVDMSZCAW-UHFFFAOYSA-N
XLogP1.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea (CID 108866130) is 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea is CCOC(CNC(=O)NC(F)(F)F)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea?
The InChIKey is HTHZSBVDMSZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O3/c1-3-15-6(16-4-2)5-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea?
1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea has a molecular weight of 244.21 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108866130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).