4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide

C20H14F7N3O4 — CID 87494710

About 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide

4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide (PubChem CID 87494710) has the molecular formula C20H14F7N3O4 and a molecular weight of 493.34 g/mol. Its IUPAC name is 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide
• PubChem CID: 87494710
• Molecular Formula: C20H14F7N3O4
• Molecular Weight: 493.34 g/mol
• Exact Mass: 493.09
• IUPAC Name: 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide
• SMILES: COCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H14F7N3O4/c1-10-5-14(18(21,19(22,23)24)20(25,26)27)6-13(9-34-2)16(10)29-17(31)11-3-4-12(8-28)15(7-11)30(32)33/h3-7H,9H2,1-2H3,(H,29,31)
• InChIKey: VJGWXNWMIFSPNN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.34
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide?

The IUPAC name of 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide (CID 87494710) is 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide.

What is the SMILES notation for 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide?

The canonical SMILES for 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide is COCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c([N+](=O)[O-])c1.

What is the InChIKey of 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide?

The InChIKey is VJGWXNWMIFSPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7N3O4/c1-10-5-14(18(21,19(22,23)24)20(25,26)27)6-13(9-34-2)16(10)29-17(31)11-3-4-12(8-28)15(7-11)30(32)33/h3-7H,9H2,1-2H3,(H,29,31).

What are the key properties of 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide?

4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide has a molecular weight of 493.34 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 87494710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).