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

C24H12ClF10IN2O2 — CID 87288749

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

2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 87288749) has the molecular formula C24H12ClF10IN2O2 and a molecular weight of 712.71 g/mol. Its IUPAC name is 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 87288749
• Molecular Formula: C24H12ClF10IN2O2
• Molecular Weight: 712.71 g/mol
• Exact Mass: 711.95
• IUPAC Name: 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
• SMILES: O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C24H12ClF10IN2O2/c25-16-7-2-1-6-14(16)20(40)37-13-5-3-4-11(8-13)19(39)38-18-15(22(27,28)29)9-12(10-17(18)36)21(26,23(30,31)32)24(33,34)35/h1-10H,(H,37,40)(H,38,39)
• InChIKey: SLHVYIHGFMQFJG-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
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-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 87288749) is 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2Cl)c1.

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

The InChIKey is SLHVYIHGFMQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF10IN2O2/c25-16-7-2-1-6-14(16)20(40)37-13-5-3-4-11(8-13)19(39)38-18-15(22(27,28)29)9-12(10-17(18)36)21(26,23(30,31)32)24(33,34)35/h1-10H,(H,37,40)(H,38,39).

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

2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 712.71 g/mol, XLogP of 8.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 87288749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).