2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide

C26H15F7N4O7 — CID 161450326

IUPAC2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccco1
InChIInChI=1S/C14H8F4N2O3.C12H7F3N2O4/c15-11-4-2-1-3-9(11)13(21)19-12-6-5-8(20(22)23)7-10(12)14(16,17)18;13-12(14,15)8-6-7(17(19)20)3-4-9(8)16-11(18)10-2-1-5-21-10/h1-7H,(H,19,21);1-6H,(H,16,18)
InChIKeyWALFRBMIBYYWTF-UHFFFAOYSA-N
MW628.41 g/mol
LogP7.46
Rot. Bonds6

About 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide

2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 161450326) has the molecular formula C26H15F7N4O7 and a molecular weight of 628.41 g/mol. Its IUPAC name is 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID161450326
Molecular FormulaC26H15F7N4O7
Molecular Weight628.41 g/mol
Exact Mass628.08
IUPAC Name2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccco1
InChIInChI=1S/C14H8F4N2O3.C12H7F3N2O4/c15-11-4-2-1-3-9(11)13(21)19-12-6-5-8(20(22)23)7-10(12)14(16,17)18;13-12(14,15)8-6-7(17(19)20)3-4-9(8)16-11(18)10-2-1-5-21-10/h1-7H,(H,19,21);1-6H,(H,16,18)
InChIKeyWALFRBMIBYYWTF-UHFFFAOYSA-N
XLogP7.46
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.41
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 161450326) is 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccco1.
What is the InChIKey of 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is WALFRBMIBYYWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O3.C12H7F3N2O4/c15-11-4-2-1-3-9(11)13(21)19-12-6-5-8(20(22)23)7-10(12)14(16,17)18;13-12(14,15)8-6-7(17(19)20)3-4-9(8)16-11(18)10-2-1-5-21-10/h1-7H,(H,19,21);1-6H,(H,16,18).
What are the key properties of 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide?
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 628.41 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 161450326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).