2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide

C24H11BrClF10IN2O2 — CID 87288973

About 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide

2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide (PubChem CID 87288973) has the molecular formula C24H11BrClF10IN2O2 and a molecular weight of 791.60 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide
• PubChem CID: 87288973
• Molecular Formula: C24H11BrClF10IN2O2
• Molecular Weight: 791.60 g/mol
• Exact Mass: 789.86
• IUPAC Name: 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1)c1ccc(Cl)cc1Br
• InChI: InChI=1S/C24H11BrClF10IN2O2/c25-17-10-13(26)5-6-15(17)19(40)38-14-3-1-2-11(8-14)20(41)39(37)18-7-4-12(9-16(18)22(28,29)30)21(27,23(31,32)33)24(34,35)36/h1-10H,(H,38,40)
• InChIKey: ODGSRGHMHBMNMB-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.60
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide?

The IUPAC name of 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide (CID 87288973) is 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide.

What is the SMILES notation for 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide?

The canonical SMILES for 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide is O=C(Nc1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1)c1ccc(Cl)cc1Br.

What is the InChIKey of 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide?

The InChIKey is ODGSRGHMHBMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11BrClF10IN2O2/c25-17-10-13(26)5-6-15(17)19(40)38-14-3-1-2-11(8-14)20(41)39(37)18-7-4-12(9-16(18)22(28,29)30)21(27,23(31,32)33)24(34,35)36/h1-10H,(H,38,40).

What are the key properties of 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide?

2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide has a molecular weight of 791.60 g/mol, XLogP of 9.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide is sourced from PubChem (CID 87288973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).