1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea

C13H14F3N3O3 — CID 15388856

IUPAC1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
SMILESCC(C1CC(c2ccc(C(F)(F)F)cc2)=NO1)N(O)C(N)=O
InChIInChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11,21H,6H2,1H3,(H2,17,20)
InChIKeyQMDKPCDZUCKRDU-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.36
Rot. Bonds3

About 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea

1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea (PubChem CID 15388856) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
PubChem CID15388856
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
SMILESCC(C1CC(c2ccc(C(F)(F)F)cc2)=NO1)N(O)C(N)=O
InChIInChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11,21H,6H2,1H3,(H2,17,20)
InChIKeyQMDKPCDZUCKRDU-UHFFFAOYSA-N
XLogP2.36
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The IUPAC name of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea (CID 15388856) is 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The canonical SMILES for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea is CC(C1CC(c2ccc(C(F)(F)F)cc2)=NO1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The InChIKey is QMDKPCDZUCKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11,21H,6H2,1H3,(H2,17,20).
What are the key properties of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea has a molecular weight of 317.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]urea is sourced from PubChem (CID 15388856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).