3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C12H21F3N2O2 — CID 90554830

IUPAC3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)NC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)16-10(18)17(8-12(13,14)15)9-4-6-19-7-5-9/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyJCHXPFJDBAUOPG-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.54
Rot. Bonds2

About 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 90554830) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID90554830
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)NC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)16-10(18)17(8-12(13,14)15)9-4-6-19-7-5-9/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyJCHXPFJDBAUOPG-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 90554830) is 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is CC(C)(C)NC(=O)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is JCHXPFJDBAUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)16-10(18)17(8-12(13,14)15)9-4-6-19-7-5-9/h9H,4-8H2,1-3H3,(H,16,18).
What are the key properties of 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 282.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90554830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).