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

C11H20F3N3O3 — CID 103370241

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H20F3N3O3/c1-17(7-10(18)2-4-20-5-3-10)6-8(9(15)16-19)11(12,13)14/h8,18-19H,2-7H2,1H3,(H2,15,16)
InChIKeyNGQZOLPTOOJEOZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.38
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide (PubChem CID 103370241) has the molecular formula C11H20F3N3O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
PubChem CID103370241
Molecular FormulaC11H20F3N3O3
Molecular Weight299.29 g/mol
Exact Mass299.15
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H20F3N3O3/c1-17(7-10(18)2-4-20-5-3-10)6-8(9(15)16-19)11(12,13)14/h8,18-19H,2-7H2,1H3,(H2,15,16)
InChIKeyNGQZOLPTOOJEOZ-UHFFFAOYSA-N
XLogP0.38
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
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

4-[[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-methylamino]methyl]oxan-4-ol
CID 103366484
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(oxan-4-ylmethyl)amino]methyl]propanimidamide
CID 103369438
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanimidamide
CID 103370017
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370216
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370258
3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide
CID 103370841
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]propanimidamide
CID 106256620
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]propanimidamide
CID 113808087
N'-hydroxy-3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanimidamide
CID 55171331
N'-hydroxy-3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanimidamide
CID 76210941
N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methylamino]butanimidamide
CID 81130557
N'-hydroxy-3-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropanimidamide
CID 81131075

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide (CID 103370241) is 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide is CN(CC(C(N)=NO)C(F)(F)F)CC1(O)CCOCC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide?
The InChIKey is NGQZOLPTOOJEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3/c1-17(7-10(18)2-4-20-5-3-10)6-8(9(15)16-19)11(12,13)14/h8,18-19H,2-7H2,1H3,(H2,15,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide has a molecular weight of 299.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 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-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanimidamide is sourced from PubChem (CID 103370241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).