[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate

C14H11F3N2O4 — CID 59581489

IUPAC[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(CC(F)(F)F)on2)cc1
InChIInChI=1S/C14H11F3N2O4/c1-8(20)22-10-4-2-9(3-5-10)13(21)18-12-6-11(23-19-12)7-14(15,16)17/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyKVCALEURMRPFGQ-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.96
Rot. Bonds4

About [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate

[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate (PubChem CID 59581489) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
PubChem CID59581489
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(CC(F)(F)F)on2)cc1
InChIInChI=1S/C14H11F3N2O4/c1-8(20)22-10-4-2-9(3-5-10)13(21)18-12-6-11(23-19-12)7-14(15,16)17/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyKVCALEURMRPFGQ-UHFFFAOYSA-N
XLogP2.96
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate (CID 59581489) is [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cc(CC(F)(F)F)on2)cc1.
What is the InChIKey of [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is KVCALEURMRPFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-8(20)22-10-4-2-9(3-5-10)13(21)18-12-6-11(23-19-12)7-14(15,16)17/h2-6H,7H2,1H3,(H,18,19,21).
What are the key properties of [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate?
[4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 328.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 59581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).