5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide

C19H8ClF7N2O5 — CID 19461879

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 19461879) has the molecular formula C19H8ClF7N2O5 and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 19461879
• Molecular Formula: C19H8ClF7N2O5
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.00
• IUPAC Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C19H8ClF7N2O5/c20-9-5-7(29(31)32)1-3-10(9)33-6-8-2-4-11(34-8)18(30)28-17-15(23)13(21)12(19(25,26)27)14(22)16(17)24/h1-5H,6H2,(H,28,30)
• InChIKey: ITQYRHPBJGCQRB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 19461879) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is ITQYRHPBJGCQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClF7N2O5/c20-9-5-7(29(31)32)1-3-10(9)33-6-8-2-4-11(34-8)18(30)28-17-15(23)13(21)12(19(25,26)27)14(22)16(17)24/h1-5H,6H2,(H,28,30).

What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide?

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 512.72 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19461879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).