3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid

C18H16ClF3N2O5 — CID 70372407

About 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid

3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid (PubChem CID 70372407) has the molecular formula C18H16ClF3N2O5 and a molecular weight of 432.78 g/mol. Its IUPAC name is 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
• PubChem CID: 70372407
• Molecular Formula: C18H16ClF3N2O5
• Molecular Weight: 432.78 g/mol
• Exact Mass: 432.07
• IUPAC Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
• SMILES: CC(C)(CC(=O)O)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H16ClF3N2O5/c1-17(2,9-16(25)26)23-13-8-11(4-5-14(13)24(27)28)29-15-6-3-10(7-12(15)19)18(20,21)22/h3-8,23H,9H2,1-2H3,(H,25,26)
• InChIKey: POIHCJNUKAUKPB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid?

The IUPAC name of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid (CID 70372407) is 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid.

What is the SMILES notation for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid?

The canonical SMILES for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid?

The InChIKey is POIHCJNUKAUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5/c1-17(2,9-16(25)26)23-13-8-11(4-5-14(13)24(27)28)29-15-6-3-10(7-12(15)19)18(20,21)22/h3-8,23H,9H2,1-2H3,(H,25,26).

What are the key properties of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid?

3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid has a molecular weight of 432.78 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid is sourced from PubChem (CID 70372407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).