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

C9H19F2N3O2 — CID 106177198

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCC(F)(F)CO)C(N)=NO
InChIInChI=1S/C9H19F2N3O2/c1-8(2,7(12)14-16)3-4-13-5-9(10,11)6-15/h13,15-16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyXCEAEFXPKACEMH-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.37
Rot. Bonds7

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

4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 106177198) has the molecular formula C9H19F2N3O2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID106177198
Molecular FormulaC9H19F2N3O2
Molecular Weight239.27 g/mol
Exact Mass239.14
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCC(F)(F)CO)C(N)=NO
InChIInChI=1S/C9H19F2N3O2/c1-8(2,7(12)14-16)3-4-13-5-9(10,11)6-15/h13,15-16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyXCEAEFXPKACEMH-UHFFFAOYSA-N
XLogP0.37
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.37
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-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-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369944
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]propanimidamide
CID 103370078
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370186
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370206
N'-hydroxy-2,2-dimethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanimidamide
CID 105646672
N'-hydroxy-2,2-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanimidamide
CID 105646684
4-[(3,3-difluoro-2-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 105646712
5-[(3,3-difluoro-2-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 105646723
6-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106177189
2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 106177195

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 106177198) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCNCC(F)(F)CO)C(N)=NO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is XCEAEFXPKACEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O2/c1-8(2,7(12)14-16)3-4-13-5-9(10,11)6-15/h13,15-16H,3-6H2,1-2H3,(H2,12,14).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 239.27 g/mol, XLogP of 0.37, 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'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 106177198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).