1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea

C5H10F3N3O — CID 116657301

IUPAC1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C5H10F3N3O/c1-11(2)10-4(12)9-3-5(6,7)8/h3H2,1-2H3,(H2,9,10,12)
InChIKeyMNKSEJZKGLKZNA-UHFFFAOYSA-N
MW185.15 g/mol
LogP0.32
Rot. Bonds2

About 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea

1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116657301) has the molecular formula C5H10F3N3O and a molecular weight of 185.15 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116657301
Molecular FormulaC5H10F3N3O
Molecular Weight185.15 g/mol
Exact Mass185.08
IUPAC Name1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C5H10F3N3O/c1-11(2)10-4(12)9-3-5(6,7)8/h3H2,1-2H3,(H2,9,10,12)
InChIKeyMNKSEJZKGLKZNA-UHFFFAOYSA-N
XLogP0.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea (CID 116657301) is 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea is CN(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MNKSEJZKGLKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3O/c1-11(2)10-4(12)9-3-5(6,7)8/h3H2,1-2H3,(H2,9,10,12).
What are the key properties of 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea?
1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 185.15 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116657301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).