2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide

C12H16F3N3O2S — CID 107806229

IUPAC2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)cccc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-8-4-2-5-9(10(8)11(16)17)18-21(19,20)7-3-6-12(13,14)15/h2,4-5,18H,3,6-7H2,1H3,(H3,16,17)
InChIKeyRTMLTVIEZIKINZ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.36
Rot. Bonds6

About 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide

2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide (PubChem CID 107806229) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
PubChem CID107806229
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)cccc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-8-4-2-5-9(10(8)11(16)17)18-21(19,20)7-3-6-12(13,14)15/h2,4-5,18H,3,6-7H2,1H3,(H3,16,17)
InChIKeyRTMLTVIEZIKINZ-UHFFFAOYSA-N
XLogP2.36
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide?
The IUPAC name of 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide (CID 107806229) is 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide is [H]/N=C(\N)c1c(C)cccc1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide?
The InChIKey is RTMLTVIEZIKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-8-4-2-5-9(10(8)11(16)17)18-21(19,20)7-3-6-12(13,14)15/h2,4-5,18H,3,6-7H2,1H3,(H3,16,17).
What are the key properties of 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide?
2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide has a molecular weight of 323.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 107806229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).