1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C13H12F3N3O4 — CID 121022628

IUPAC1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1C(=O)COC1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)8-1-3-9(4-2-8)18-11(21)17-5-6-19-10(20)7-23-12(19)22/h1-4H,5-7H2,(H2,17,18,21)
InChIKeyBTVMMVJCAWIHHN-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 121022628) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID121022628
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1C(=O)COC1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)8-1-3-9(4-2-8)18-11(21)17-5-6-19-10(20)7-23-12(19)22/h1-4H,5-7H2,(H2,17,18,21)
InChIKeyBTVMMVJCAWIHHN-UHFFFAOYSA-N
XLogP1.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 121022628) is 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCCN1C(=O)COC1=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BTVMMVJCAWIHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c14-13(15,16)8-1-3-9(4-2-8)18-11(21)17-5-6-19-10(20)7-23-12(19)22/h1-4H,5-7H2,(H2,17,18,21).
What are the key properties of 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 331.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).