1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O2 — CID 115616412

IUPAC1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCOC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-12-7(14)13-6-2-1-3-15-4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyGYWNKGXVCPBZBJ-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.03
Rot. Bonds2

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

1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115616412) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115616412
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCOC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-12-7(14)13-6-2-1-3-15-4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyGYWNKGXVCPBZBJ-UHFFFAOYSA-N
XLogP1.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115616412) is 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GYWNKGXVCPBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)5-12-7(14)13-6-2-1-3-15-4-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.20 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).