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

C7H15F2N3O2 — CID 106177190

IUPAC3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NCC(F)(F)CO
InChIInChI=1S/C7H15F2N3O2/c1-5(2-6(10)12-14)11-3-7(8,9)4-13/h5,11,13-14H,2-4H2,1H3,(H2,10,12)
InChIKeyCWZCRXAHNQQMOK-UHFFFAOYSA-N
MW211.21 g/mol
LogP-0.27
Rot. Bonds6

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

3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide (PubChem CID 106177190) has the molecular formula C7H15F2N3O2 and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
PubChem CID106177190
Molecular FormulaC7H15F2N3O2
Molecular Weight211.21 g/mol
Exact Mass211.11
IUPAC Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NCC(F)(F)CO
InChIInChI=1S/C7H15F2N3O2/c1-5(2-6(10)12-14)11-3-7(8,9)4-13/h5,11,13-14H,2-4H2,1H3,(H2,10,12)
InChIKeyCWZCRXAHNQQMOK-UHFFFAOYSA-N
XLogP-0.27
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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': '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-hydroxypropyl(propan-2-yl)amino]methyl]propanimidamide
CID 103369340
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypropylamino)methyl]propanimidamide
CID 103369628
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxypropan-2-ylamino)methyl]propanimidamide
CID 103369630
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
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369913
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxycyclobutyl)amino]methyl]propanimidamide
CID 103369942
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103369999
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-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103370111
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103370120
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370186

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide (CID 106177190) is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NCC(F)(F)CO.
What is the InChIKey of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is CWZCRXAHNQQMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3O2/c1-5(2-6(10)12-14)11-3-7(8,9)4-13/h5,11,13-14H,2-4H2,1H3,(H2,10,12).
What are the key properties of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide?
3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 211.21 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 106177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).