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

C8H15F3N2O2 — CID 115582547

IUPAC1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC(C)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(2)13-7(14)12-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyQNYHAIZCCNXEOJ-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.27
Rot. Bonds5

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

1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 115582547) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID115582547
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC(C)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(2)13-7(14)12-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyQNYHAIZCCNXEOJ-UHFFFAOYSA-N
XLogP1.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 115582547) is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is CC(C)NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is QNYHAIZCCNXEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-6(2)13-7(14)12-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 228.21 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 115582547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).