1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea

C7H13F3N2O — CID 116654413

IUPAC1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-4-11(2)6(13)12(3)5-7(8,9)10/h4-5H2,1-3H3
InChIKeyXERCOAZCUSDYRX-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.55
Rot. Bonds2

About 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea

1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116654413) has the molecular formula C7H13F3N2O and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID116654413
Molecular FormulaC7H13F3N2O
Molecular Weight198.19 g/mol
Exact Mass198.10
IUPAC Name1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-4-11(2)6(13)12(3)5-7(8,9)10/h4-5H2,1-3H3
InChIKeyXERCOAZCUSDYRX-UHFFFAOYSA-N
XLogP1.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea (CID 116654413) is 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea is CCN(C)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XERCOAZCUSDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-4-11(2)6(13)12(3)5-7(8,9)10/h4-5H2,1-3H3.
What are the key properties of 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea?
1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 198.19 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116654413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).