2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide

C18H9F10NO2 — CID 91732052

IUPAC2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
SMILESCC(C)CN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9F10NO2/c1-4(2)3-29(17(30)5-7(19)11(23)15(27)12(24)8(5)20)18(31)6-9(21)13(25)16(28)14(26)10(6)22/h4H,3H2,1-2H3
InChIKeyPYTMXTOCGIQRRC-UHFFFAOYSA-N
MW461.26 g/mol
LogP5.02
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide

2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide (PubChem CID 91732052) has the molecular formula C18H9F10NO2 and a molecular weight of 461.26 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
PubChem CID91732052
Molecular FormulaC18H9F10NO2
Molecular Weight461.26 g/mol
Exact Mass461.05
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
SMILESCC(C)CN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9F10NO2/c1-4(2)3-29(17(30)5-7(19)11(23)15(27)12(24)8(5)20)18(31)6-9(21)13(25)16(28)14(26)10(6)22/h4H,3H2,1-2H3
InChIKeyPYTMXTOCGIQRRC-UHFFFAOYSA-N
XLogP5.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.26
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide (CID 91732052) is 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide is CC(C)CN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The InChIKey is PYTMXTOCGIQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F10NO2/c1-4(2)3-29(17(30)5-7(19)11(23)15(27)12(24)8(5)20)18(31)6-9(21)13(25)16(28)14(26)10(6)22/h4H,3H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide has a molecular weight of 461.26 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-methylpropyl)-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide is sourced from PubChem (CID 91732052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).