1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea

C11H22F3N3O2 — CID 167047183

IUPAC1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
SMILESCCNC(=O)NCC(N(C)CCCOC)C(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-4-15-10(18)16-8-9(11(12,13)14)17(2)6-5-7-19-3/h9H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyRFLVKIBXZPZBSP-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.20
Rot. Bonds8

About 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea

1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea (PubChem CID 167047183) has the molecular formula C11H22F3N3O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
PubChem CID167047183
Molecular FormulaC11H22F3N3O2
Molecular Weight285.31 g/mol
Exact Mass285.17
IUPAC Name1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
SMILESCCNC(=O)NCC(N(C)CCCOC)C(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-4-15-10(18)16-8-9(11(12,13)14)17(2)6-5-7-19-3/h9H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyRFLVKIBXZPZBSP-UHFFFAOYSA-N
XLogP1.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.20
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-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea?
The IUPAC name of 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea (CID 167047183) is 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea is CCNC(=O)NCC(N(C)CCCOC)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea?
The InChIKey is RFLVKIBXZPZBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2/c1-4-15-10(18)16-8-9(11(12,13)14)17(2)6-5-7-19-3/h9H,4-8H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea?
1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea has a molecular weight of 285.31 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea is sourced from PubChem (CID 167047183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).