3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide

C9H18F3N3O2 — CID 103370201

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide
SMILESCC(O)CCN(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-6(16)3-4-15(2)5-7(8(13)14-17)9(10,11)12/h6-7,16-17H,3-5H2,1-2H3,(H2,13,14)
InChIKeyLWPXPIIQBFUNEG-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.61
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide (PubChem CID 103370201) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide
PubChem CID103370201
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide
SMILESCC(O)CCN(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-6(16)3-4-15(2)5-7(8(13)14-17)9(10,11)12/h6-7,16-17H,3-5H2,1-2H3,(H2,13,14)
InChIKeyLWPXPIIQBFUNEG-UHFFFAOYSA-N
XLogP0.61
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
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-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987484
N'-hydroxy-2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54991982
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76204706
N'-hydroxy-2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 76204947
N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 76917230
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]propanimidamide
CID 103369227
2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303
2-[[butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369322
3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxypropyl(propan-2-yl)amino]methyl]propanimidamide
CID 103369340
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxypropyl(methyl)amino]methyl]propanimidamide
CID 103369394
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103369402

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide (CID 103370201) is 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide is CC(O)CCN(C)CC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide?
The InChIKey is LWPXPIIQBFUNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-6(16)3-4-15(2)5-7(8(13)14-17)9(10,11)12/h6-7,16-17H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide has a molecular weight of 257.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxybutyl(methyl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).