4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

C16H16ClF3N2O2 — CID 91304852

IUPAC4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCC(CCl)C(C)c1c(-c2ccc(C(F)(F)F)cc2)noc1C(N)=O
InChIInChI=1S/C16H16ClF3N2O2/c1-8(7-17)9(2)12-13(22-24-14(12)15(21)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,7H2,1-2H3,(H2,21,23)
InChIKeyFSHZSQWWAIJMOO-UHFFFAOYSA-N
MW360.76 g/mol
LogP4.44
Rot. Bonds5

About 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 91304852) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID91304852
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC Name4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCC(CCl)C(C)c1c(-c2ccc(C(F)(F)F)cc2)noc1C(N)=O
InChIInChI=1S/C16H16ClF3N2O2/c1-8(7-17)9(2)12-13(22-24-14(12)15(21)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,7H2,1-2H3,(H2,21,23)
InChIKeyFSHZSQWWAIJMOO-UHFFFAOYSA-N
XLogP4.44
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (CID 91304852) is 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is CC(CCl)C(C)c1c(-c2ccc(C(F)(F)F)cc2)noc1C(N)=O.
What is the InChIKey of 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is FSHZSQWWAIJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/c1-8(7-17)9(2)12-13(22-24-14(12)15(21)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,7H2,1-2H3,(H2,21,23).
What are the key properties of 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 360.76 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91304852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).