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

C21H15F10NO2 — CID 91732058

IUPAC2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
SMILESCCCCCC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H15F10NO2/c1-3-4-5-6-7(2)32(20(33)8-10(22)14(26)18(30)15(27)11(8)23)21(34)9-12(24)16(28)19(31)17(29)13(9)25/h7H,3-6H2,1-2H3
InChIKeyRMXPTMQXWDOHHZ-UHFFFAOYSA-N
MW503.34 g/mol
LogP6.33
Rot. Bonds7

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

2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide (PubChem CID 91732058) has the molecular formula C21H15F10NO2 and a molecular weight of 503.34 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
PubChem CID91732058
Molecular FormulaC21H15F10NO2
Molecular Weight503.34 g/mol
Exact Mass503.09
IUPAC Name2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
SMILESCCCCCC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H15F10NO2/c1-3-4-5-6-7(2)32(20(33)8-10(22)14(26)18(30)15(27)11(8)23)21(34)9-12(24)16(28)19(31)17(29)13(9)25/h7H,3-6H2,1-2H3
InChIKeyRMXPTMQXWDOHHZ-UHFFFAOYSA-N
XLogP6.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide (CID 91732058) is 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide is CCCCCC(C)N(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-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
The InChIKey is RMXPTMQXWDOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F10NO2/c1-3-4-5-6-7(2)32(20(33)8-10(22)14(26)18(30)15(27)11(8)23)21(34)9-12(24)16(28)19(31)17(29)13(9)25/h7H,3-6H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide?
2,3,4,5,6-pentafluoro-N-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide has a molecular weight of 503.34 g/mol, XLogP of 6.33, 7 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-heptan-2-yl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide is sourced from PubChem (CID 91732058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).