2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid

C14H8BrClF6N2O4S — CID 87659596

IUPAC2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H5F6NO.C5H3BrClNO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,16,17);1-2H,(H,9,10,11)
InChIKeyBBJKIMCYETVIHM-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.57
Rot. Bonds2

About 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid

2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid (PubChem CID 87659596) has the molecular formula C14H8BrClF6N2O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid
PubChem CID87659596
Molecular FormulaC14H8BrClF6N2O4S
Molecular Weight529.64 g/mol
Exact Mass527.90
IUPAC Name2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H5F6NO.C5H3BrClNO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,16,17);1-2H,(H,9,10,11)
InChIKeyBBJKIMCYETVIHM-UHFFFAOYSA-N
XLogP4.57
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid (CID 87659596) is 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid is NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid?
The InChIKey is BBJKIMCYETVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO.C5H3BrClNO3S/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,16,17);1-2H,(H,9,10,11).
What are the key properties of 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid?
2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid has a molecular weight of 529.64 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzamide;5-bromo-6-chloropyridine-3-sulfonic acid is sourced from PubChem (CID 87659596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).