4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide

C₁₁H₁₄F₂N₂O — CID 156800040

About 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide

4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 156800040) has the molecular formula C₁₁H₁₄F₂N₂O and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide
• PubChem CID: 156800040
• Molecular Formula: C₁₁H₁₄F₂N₂O
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.11
• IUPAC Name: 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide
• SMILES: CCCC(F)(F)c1ccc(/C(N)=N/O)cc1
• InChI: InChI=1S/C11H14F2N2O/c1-2-7-11(12,13)9-5-3-8(4-6-9)10(14)15-16/h3-6,16H,2,7H2,1H3,(H2,14,15)
• InChIKey: SPURGXZVPKYWDP-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 58.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.24
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide (CID 156800040) is 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide is CCCC(F)(F)c1ccc(/C(N)=N/O)cc1.

What is the InChIKey of 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide?

The InChIKey is SPURGXZVPKYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-2-7-11(12,13)9-5-3-8(4-6-9)10(14)15-16/h3-6,16H,2,7H2,1H3,(H2,14,15).

What are the key properties of 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide?

4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 228.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-difluorobutyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 156800040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156800040 — identifiers, structure, computed properties (public domain)

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