3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide

C11H20F3N3O2 — CID 107404777

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide (PubChem CID 107404777) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide
• PubChem CID: 107404777
• Molecular Formula: C11H20F3N3O2
• Molecular Weight: 283.29 g/mol
• Exact Mass: 283.15
• IUPAC Name: 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide
• SMILES: CC1(O)CCCN(CC(C(N)=NO)C(F)(F)F)CC1
• InChI: InChI=1S/C11H20F3N3O2/c1-10(18)3-2-5-17(6-4-10)7-8(9(15)16-19)11(12,13)14/h8,18-19H,2-7H2,1H3,(H2,15,16)
• InChIKey: VWEFOXQFBFMXPL-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 82.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.29
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide?

The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide (CID 107404777) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide.

What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide?

The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide is CC1(O)CCCN(CC(C(N)=NO)C(F)(F)F)CC1.

What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide?

The InChIKey is VWEFOXQFBFMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-10(18)3-2-5-17(6-4-10)7-8(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-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide?

3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide has a molecular weight of 283.29 g/mol, XLogP of 1.15, 3 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-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide is sourced from PubChem (CID 107404777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).