1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C9H17F3N2O3 — CID 87003576

IUPAC1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCCOCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-2-16-5-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyQRWQHVVIZXELSS-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.90
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 87003576) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID87003576
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCCOCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-2-16-5-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyQRWQHVVIZXELSS-UHFFFAOYSA-N
XLogP0.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 87003576) is 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is CCOCCNC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is QRWQHVVIZXELSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3/c1-2-16-5-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 258.24 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 87003576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).