4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide

C7H15F2N3O2 — CID 106177202

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
SMILESNC(CCCNCC(F)(F)CO)=NO
InChIInChI=1S/C7H15F2N3O2/c8-7(9,5-13)4-11-3-1-2-6(10)12-14/h11,13-14H,1-5H2,(H2,10,12)
InChIKeyHYLHZKSKHGUQGJ-UHFFFAOYSA-N
MW211.21 g/mol
LogP-0.27
Rot. Bonds7

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide

4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide (PubChem CID 106177202) has the molecular formula C7H15F2N3O2 and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
PubChem CID106177202
Molecular FormulaC7H15F2N3O2
Molecular Weight211.21 g/mol
Exact Mass211.11
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
SMILESNC(CCCNCC(F)(F)CO)=NO
InChIInChI=1S/C7H15F2N3O2/c8-7(9,5-13)4-11-3-1-2-6(10)12-14/h11,13-14H,1-5H2,(H2,10,12)
InChIKeyHYLHZKSKHGUQGJ-UHFFFAOYSA-N
XLogP-0.27
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypropylamino)methyl]propanimidamide
CID 103369628
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]propanimidamide
CID 103369898
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369900
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]propanimidamide
CID 103370078
N'-hydroxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanimidamide
CID 105646642
4-[(3,3-difluoro-2-hydroxypropyl)amino]-N'-hydroxybutanimidamide
CID 105646691
3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxypropanimidamide
CID 106177182
3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
CID 106177190
2-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
CID 106177197
4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 106177198
3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 106177199
5-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxypentanimidamide
CID 106177200

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide (CID 106177202) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide is NC(CCCNCC(F)(F)CO)=NO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is HYLHZKSKHGUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3O2/c8-7(9,5-13)4-11-3-1-2-6(10)12-14/h11,13-14H,1-5H2,(H2,10,12).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 211.21 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 106177202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).