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

C13H9F3N2O4 — CID 2531916

IUPAC5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)9-3-1-2-8(6-9)7-17-12(19)10-4-5-11(22-10)18(20)21/h1-6H,7H2,(H,17,19)
InChIKeyBXFTVUZGSVRATR-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.14
Rot. Bonds4

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

5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 2531916) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
PubChem CID2531916
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)9-3-1-2-8(6-9)7-17-12(19)10-4-5-11(22-10)18(20)21/h1-6H,7H2,(H,17,19)
InChIKeyBXFTVUZGSVRATR-UHFFFAOYSA-N
XLogP3.14
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.14
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-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 2531916) is 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is BXFTVUZGSVRATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-13(15,16)9-3-1-2-8(6-9)7-17-12(19)10-4-5-11(22-10)18(20)21/h1-6H,7H2,(H,17,19).
What are the key properties of 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 314.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 2531916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).