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

C9H18F3N3O2 — CID 83121354

IUPAC1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-15(2)8(16)14-4-3-13-5-6-17-7-9(10,11)12/h13H,3-7H2,1-2H3,(H,14,16)
InChIKeyFFYWPUPBFCFKEC-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.43
Rot. Bonds7

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

1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea (PubChem CID 83121354) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea
PubChem CID83121354
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-15(2)8(16)14-4-3-13-5-6-17-7-9(10,11)12/h13H,3-7H2,1-2H3,(H,14,16)
InChIKeyFFYWPUPBFCFKEC-UHFFFAOYSA-N
XLogP0.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.43
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 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea (CID 83121354) is 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea is CN(C)C(=O)NCCNCCOCC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea?
The InChIKey is FFYWPUPBFCFKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-15(2)8(16)14-4-3-13-5-6-17-7-9(10,11)12/h13H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea?
1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea has a molecular weight of 257.26 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea is sourced from PubChem (CID 83121354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).