1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

C7H13F3N2O2 — CID 15438822

IUPAC1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCC(C)(C)NC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c1-6(2,3)12-5(14)11-4(13)7(8,9)10/h4,13H,1-3H3,(H2,11,12,14)
InChIKeyJWUBYELUFDEVLM-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.96
Rot. Bonds1

About 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (PubChem CID 15438822) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
PubChem CID15438822
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCC(C)(C)NC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c1-6(2,3)12-5(14)11-4(13)7(8,9)10/h4,13H,1-3H3,(H2,11,12,14)
InChIKeyJWUBYELUFDEVLM-UHFFFAOYSA-N
XLogP0.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The IUPAC name of 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (CID 15438822) is 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is CC(C)(C)NC(=O)NC(O)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The InChIKey is JWUBYELUFDEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2/c1-6(2,3)12-5(14)11-4(13)7(8,9)10/h4,13H,1-3H3,(H2,11,12,14).
What are the key properties of 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea has a molecular weight of 214.19 g/mol, XLogP of 0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is sourced from PubChem (CID 15438822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).