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

C10H20F3N3O3 — CID 106256620

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide
SMILESCOCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O3/c1-9(17,3-4-19-2)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16)
InChIKeyLEWOSCRGKIFSTO-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.29
Rot. Bonds8

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

3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide (PubChem CID 106256620) has the molecular formula C10H20F3N3O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide
PubChem CID106256620
Molecular FormulaC10H20F3N3O3
Molecular Weight287.28 g/mol
Exact Mass287.15
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide
SMILESCOCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O3/c1-9(17,3-4-19-2)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16)
InChIKeyLEWOSCRGKIFSTO-UHFFFAOYSA-N
XLogP0.29
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.29
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxybutylamino)methyl]propanimidamide
CID 103369799
3,3,3-trifluoro-N'-hydroxy-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanimidamide
CID 103369853
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369887
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369901
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369902
2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369903
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369944
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanimidamide
CID 103369945
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369961
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanimidamide
CID 103370017
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methoxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103370158
3,3,3-trifluoro-N'-hydroxy-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanimidamide
CID 103370159

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide (CID 106256620) is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide is COCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide?
The InChIKey is LEWOSCRGKIFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O3/c1-9(17,3-4-19-2)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide has a molecular weight of 287.28 g/mol, XLogP of 0.29, 8 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-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide is sourced from PubChem (CID 106256620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).