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

C14H8F5NO — CID 532181

IUPAC2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H8F5NO/c1-6-3-2-4-7(5-6)20-14(21)8-9(15)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)
InChIKeyMYHFRQGGHKYKJB-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.94
Rot. Bonds2

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

2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide (PubChem CID 532181) has the molecular formula C14H8F5NO and a molecular weight of 301.21 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide
PubChem CID532181
Molecular FormulaC14H8F5NO
Molecular Weight301.21 g/mol
Exact Mass301.05
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H8F5NO/c1-6-3-2-4-7(5-6)20-14(21)8-9(15)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)
InChIKeyMYHFRQGGHKYKJB-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide (CID 532181) is 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide?
The InChIKey is MYHFRQGGHKYKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO/c1-6-3-2-4-7(5-6)20-14(21)8-9(15)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide?
2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide has a molecular weight of 301.21 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 532181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).