2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H20F3N3O2 — CID 103370000

IUPAC2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(CCO)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-2-7(3-4-17)5-15-6-8(9(14)16-18)10(11,12)13/h7-8,15,17-18H,2-6H2,1H3,(H2,14,16)
InChIKeyZZTJRMWHZTWODD-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.91
Rot. Bonds8

About 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370000) has the molecular formula C10H20F3N3O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370000
Molecular FormulaC10H20F3N3O2
Molecular Weight271.28 g/mol
Exact Mass271.15
IUPAC Name2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(CCO)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-2-7(3-4-17)5-15-6-8(9(14)16-18)10(11,12)13/h7-8,15,17-18H,2-6H2,1H3,(H2,14,16)
InChIKeyZZTJRMWHZTWODD-UHFFFAOYSA-N
XLogP0.91
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.91
H-Bond Donors ≤ 54
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanimidamide
CID 103369242
3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxybutylamino)methyl]propanimidamide
CID 103369799
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-[(3-hydroxybutylamino)methyl]propanimidamide
CID 103369898
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369900
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369944
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-[(5-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103369999
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]propanimidamide
CID 103370078
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103370111
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103370120
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370186

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370000) is 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC(CCO)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is ZZTJRMWHZTWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2/c1-2-7(3-4-17)5-15-6-8(9(14)16-18)10(11,12)13/h7-8,15,17-18H,2-6H2,1H3,(H2,14,16).
What are the key properties of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 271.28 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).