2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid

C24H22Cl2F3NO6 — CID 91416785

About 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid

2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid (PubChem CID 91416785) has the molecular formula C24H22Cl2F3NO6 and a molecular weight of 548.34 g/mol. Its IUPAC name is 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid.

Molecular Properties

• Compound Name: 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid
• PubChem CID: 91416785
• Molecular Formula: C24H22Cl2F3NO6
• Molecular Weight: 548.34 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid
• SMILES: CCCCNCCC(OOC(=O)C(=O)OO)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C24H22Cl2F3NO6/c1-2-3-7-30-8-6-21(35-36-23(32)22(31)34-33)19-12-18-17(10-14(25)11-20(18)26)16-9-13(24(27,28)29)4-5-15(16)19/h4-5,9-12,21,30,33H,2-3,6-8H2,1H3
• InChIKey: ICSGBBNQLSKNAR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.34
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid?

The IUPAC name of 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid (CID 91416785) is 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid.

What is the SMILES notation for 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid?

The canonical SMILES for 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid is CCCCNCCC(OOC(=O)C(=O)OO)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.

What is the InChIKey of 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid?

The InChIKey is ICSGBBNQLSKNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3NO6/c1-2-3-7-30-8-6-21(35-36-23(32)22(31)34-33)19-12-18-17(10-14(25)11-20(18)26)16-9-13(24(27,28)29)4-5-15(16)19/h4-5,9-12,21,30,33H,2-3,6-8H2,1H3.

What are the key properties of 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid?

2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid has a molecular weight of 548.34 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid is sourced from PubChem (CID 91416785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).