N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

C9H18F3N3O3S — CID 83058806

IUPACN'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H18F3N3O3S/c1-7(8(13)14-16)6-15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyMMBVFODHFIDVNY-UHFFFAOYSA-N
MW305.32 g/mol
LogP0.97
Rot. Bonds7

About N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (PubChem CID 83058806) has the molecular formula C9H18F3N3O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
PubChem CID83058806
Molecular FormulaC9H18F3N3O3S
Molecular Weight305.32 g/mol
Exact Mass305.10
IUPAC NameN'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H18F3N3O3S/c1-7(8(13)14-16)6-15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyMMBVFODHFIDVNY-UHFFFAOYSA-N
XLogP0.97
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (CID 83058806) is N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is CC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The InChIKey is MMBVFODHFIDVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3S/c1-7(8(13)14-16)6-15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide has a molecular weight of 305.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 83058806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).