3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide

C22H23Cl2F2NO2 — CID 91722709

IUPAC3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide
SMILESCCCCCCCCN(C(=O)c1cccc(Cl)c1F)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H23Cl2F2NO2/c1-2-3-4-5-6-7-14-27(21(28)15-10-8-12-17(23)19(15)25)22(29)16-11-9-13-18(24)20(16)26/h8-13H,2-7,14H2,1H3
InChIKeyIVWXKSXMKWKEGE-UHFFFAOYSA-N
MW442.33 g/mol
LogP6.91
Rot. Bonds9

About 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide

3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide (PubChem CID 91722709) has the molecular formula C22H23Cl2F2NO2 and a molecular weight of 442.33 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide
PubChem CID91722709
Molecular FormulaC22H23Cl2F2NO2
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Name3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide
SMILESCCCCCCCCN(C(=O)c1cccc(Cl)c1F)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H23Cl2F2NO2/c1-2-3-4-5-6-7-14-27(21(28)15-10-8-12-17(23)19(15)25)22(29)16-11-9-13-18(24)20(16)26/h8-13H,2-7,14H2,1H3
InChIKeyIVWXKSXMKWKEGE-UHFFFAOYSA-N
XLogP6.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide?
The IUPAC name of 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide (CID 91722709) is 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide.
What is the SMILES notation for 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide?
The canonical SMILES for 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide is CCCCCCCCN(C(=O)c1cccc(Cl)c1F)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide?
The InChIKey is IVWXKSXMKWKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2NO2/c1-2-3-4-5-6-7-14-27(21(28)15-10-8-12-17(23)19(15)25)22(29)16-11-9-13-18(24)20(16)26/h8-13H,2-7,14H2,1H3.
What are the key properties of 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide?
3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide has a molecular weight of 442.33 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-2-fluorobenzoyl)-2-fluoro-N-octylbenzamide is sourced from PubChem (CID 91722709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).