3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide

C9H18F3N3O2S — CID 114152066

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
SMILESCSC(CO)C(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-5(7(4-16)18-2)14-3-6(8(13)15-17)9(10,11)12/h5-7,14,16-17H,3-4H2,1-2H3,(H2,13,15)
InChIKeyOMIKBSGDKMDGRC-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.61
Rot. Bonds7

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

3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide (PubChem CID 114152066) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
PubChem CID114152066
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
SMILESCSC(CO)C(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-5(7(4-16)18-2)14-3-6(8(13)15-17)9(10,11)12/h5-7,14,16-17H,3-4H2,1-2H3,(H2,13,15)
InChIKeyOMIKBSGDKMDGRC-UHFFFAOYSA-N
XLogP0.61
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide (CID 114152066) is 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide is CSC(CO)C(C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The InChIKey is OMIKBSGDKMDGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-5(7(4-16)18-2)14-3-6(8(13)15-17)9(10,11)12/h5-7,14,16-17H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide has a molecular weight of 289.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 114152066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).