3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide

C9H16F3N3O2 — CID 103369405

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide
SMILESNC(=NO)C(CN1CCCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-16)6-15-2-1-4-17-5-3-15/h7,16H,1-6H2,(H2,13,14)
InChIKeyDGISUTPLDOBIPX-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.63
Rot. Bonds3

About 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide (PubChem CID 103369405) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide
PubChem CID103369405
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide
SMILESNC(=NO)C(CN1CCCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-16)6-15-2-1-4-17-5-3-15/h7,16H,1-6H2,(H2,13,14)
InChIKeyDGISUTPLDOBIPX-UHFFFAOYSA-N
XLogP0.63
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987483
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987484
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54991981
N'-hydroxy-2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54991982
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
CID 54992458
N'-hydroxy-3-[2-methoxyethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 55171522
N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 61490536
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76204705
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76204706
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76204946
N'-hydroxy-2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 76204947
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
CID 76205073

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide (CID 103369405) is 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide is NC(=NO)C(CN1CCCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide?
The InChIKey is DGISUTPLDOBIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-16)6-15-2-1-4-17-5-3-15/h7,16H,1-6H2,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide has a molecular weight of 255.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide is sourced from PubChem (CID 103369405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).