N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H17F3N2O2 — CID 16681849

IUPACN-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C15H17F3N2O2/c1-2-3-8-19-14(21)13-9-12(20-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-7,13H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyQTQIQGBJBZKVTM-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.11
Rot. Bonds5

About N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681849) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681849
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC NameN-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C15H17F3N2O2/c1-2-3-8-19-14(21)13-9-12(20-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-7,13H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyQTQIQGBJBZKVTM-UHFFFAOYSA-N
XLogP3.11
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681849) is N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QTQIQGBJBZKVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-2-3-8-19-14(21)13-9-12(20-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-7,13H,2-3,8-9H2,1H3,(H,19,21).
What are the key properties of N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 314.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).