5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide

C15H9F3N2O4 — CID 90550845

IUPAC5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H9F3N2O4/c16-15(17,18)11-6-2-1-4-10(11)5-3-9-19-14(21)12-7-8-13(24-12)20(22)23/h1-2,4,6-8H,9H2,(H,19,21)
InChIKeyKAELVMBJUGPANT-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.99
Rot. Bonds3

About 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide

5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide (PubChem CID 90550845) has the molecular formula C15H9F3N2O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
PubChem CID90550845
Molecular FormulaC15H9F3N2O4
Molecular Weight338.24 g/mol
Exact Mass338.05
IUPAC Name5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H9F3N2O4/c16-15(17,18)11-6-2-1-4-10(11)5-3-9-19-14(21)12-7-8-13(24-12)20(22)23/h1-2,4,6-8H,9H2,(H,19,21)
InChIKeyKAELVMBJUGPANT-UHFFFAOYSA-N
XLogP2.99
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide (CID 90550845) is 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide is O=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide?
The InChIKey is KAELVMBJUGPANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O4/c16-15(17,18)11-6-2-1-4-10(11)5-3-9-19-14(21)12-7-8-13(24-12)20(22)23/h1-2,4,6-8H,9H2,(H,19,21).
What are the key properties of 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide?
5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide has a molecular weight of 338.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide is sourced from PubChem (CID 90550845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).