5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide

C15H13F3N2O4 — CID 155534353

IUPAC5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O4/c1-14(2,9-3-5-10(6-4-9)15(16,17)18)19-13(21)11-7-8-12(24-11)20(22)23/h3-8H,1-2H3,(H,19,21)
InChIKeyCTIRWKULKKFSGS-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.87
Rot. Bonds4

About 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide

5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide (PubChem CID 155534353) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide
PubChem CID155534353
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O4/c1-14(2,9-3-5-10(6-4-9)15(16,17)18)19-13(21)11-7-8-12(24-11)20(22)23/h3-8H,1-2H3,(H,19,21)
InChIKeyCTIRWKULKKFSGS-UHFFFAOYSA-N
XLogP3.87
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide (CID 155534353) is 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide is CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide?
The InChIKey is CTIRWKULKKFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-14(2,9-3-5-10(6-4-9)15(16,17)18)19-13(21)11-7-8-12(24-11)20(22)23/h3-8H,1-2H3,(H,19,21).
What are the key properties of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide?
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide has a molecular weight of 342.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 155534353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).