2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide

C25H12BrClF10INO2 — CID 159455098

About 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide

2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide (PubChem CID 159455098) has the molecular formula C25H12BrClF10INO2 and a molecular weight of 790.62 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide
• PubChem CID: 159455098
• Molecular Formula: C25H12BrClF10INO2
• Molecular Weight: 790.62 g/mol
• Exact Mass: 788.86
• IUPAC Name: 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide
• SMILES: O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccc(Cl)cc2Br)c1
• InChI: InChI=1S/C25H12BrClF10INO2/c26-18-9-13(27)4-5-15(18)21(41)39-14-3-1-2-11(6-14)20(40)10-16-17(23(29,30)31)7-12(8-19(16)38)22(28,24(32,33)34)25(35,36)37/h1-9H,10H2,(H,39,41)
• InChIKey: LTWDRYUQKNVZAY-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.62
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide?

The IUPAC name of 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide (CID 159455098) is 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide.

What is the SMILES notation for 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide?

The canonical SMILES for 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide is O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccc(Cl)cc2Br)c1.

What is the InChIKey of 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide?

The InChIKey is LTWDRYUQKNVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrClF10INO2/c26-18-9-13(27)4-5-15(18)21(41)39-14-3-1-2-11(6-14)20(40)10-16-17(23(29,30)31)7-12(8-19(16)38)22(28,24(32,33)34)25(35,36)37/h1-9H,10H2,(H,39,41).

What are the key properties of 2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide?

2-bromo-4-chloro-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide has a molecular weight of 790.62 g/mol, XLogP of 9.69, 6 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-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide is sourced from PubChem (CID 159455098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).