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

C10H20F3N3O2 — CID 83121087

IUPAC1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-16(2)9(17)15-6-5-14-4-3-7-18-8-10(11,12)13/h14H,3-8H2,1-2H3,(H,15,17)
InChIKeyXWZSIBOTGICNEY-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.82
Rot. Bonds8

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

1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea (PubChem CID 83121087) has the molecular formula C10H20F3N3O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea
PubChem CID83121087
Molecular FormulaC10H20F3N3O2
Molecular Weight271.28 g/mol
Exact Mass271.15
IUPAC Name1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-16(2)9(17)15-6-5-14-4-3-7-18-8-10(11,12)13/h14H,3-8H2,1-2H3,(H,15,17)
InChIKeyXWZSIBOTGICNEY-UHFFFAOYSA-N
XLogP0.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.82
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-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea (CID 83121087) is 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea is CN(C)C(=O)NCCNCCCOCC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea?
The InChIKey is XWZSIBOTGICNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2/c1-16(2)9(17)15-6-5-14-4-3-7-18-8-10(11,12)13/h14H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea?
1,1-dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea has a molecular weight of 271.28 g/mol, XLogP of 0.82, 8 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-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea is sourced from PubChem (CID 83121087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).