N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C8H3F6N3O6S — CID 59046680

IUPACN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H3F6N3O6S/c9-7(10,11)4-1-3(16(18)19)2-5(17(20)21)6(4)15-24(22,23)8(12,13)14/h1-2,15H
InChIKeyBWLSGIZNWWFDBH-UHFFFAOYSA-N
MW383.18 g/mol
LogP2.78
Rot. Bonds4

About N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59046680) has the molecular formula C8H3F6N3O6S and a molecular weight of 383.18 g/mol. Its IUPAC name is N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID59046680
Molecular FormulaC8H3F6N3O6S
Molecular Weight383.18 g/mol
Exact Mass382.96
IUPAC NameN-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H3F6N3O6S/c9-7(10,11)4-1-3(16(18)19)2-5(17(20)21)6(4)15-24(22,23)8(12,13)14/h1-2,15H
InChIKeyBWLSGIZNWWFDBH-UHFFFAOYSA-N
XLogP2.78
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 59046680) is N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide is O=[N+]([O-])c1cc([N+](=O)[O-])c(NS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BWLSGIZNWWFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6N3O6S/c9-7(10,11)4-1-3(16(18)19)2-5(17(20)21)6(4)15-24(22,23)8(12,13)14/h1-2,15H.
What are the key properties of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 383.18 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59046680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).