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

C9H17F3N2O2 — CID 103761130

IUPAC3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)NC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)13-7(16)14(4-5-15)6-9(10,11)12/h15H,4-6H2,1-3H3,(H,13,16)
InChIKeyPLQDMHUYZUERQP-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.35
Rot. Bonds3

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

3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 103761130) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID103761130
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)NC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)13-7(16)14(4-5-15)6-9(10,11)12/h15H,4-6H2,1-3H3,(H,13,16)
InChIKeyPLQDMHUYZUERQP-UHFFFAOYSA-N
XLogP1.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea (CID 103761130) is 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea is CC(C)(C)NC(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is PLQDMHUYZUERQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3)13-7(16)14(4-5-15)6-9(10,11)12/h15H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea?
3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103761130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).