2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C6H10F5N3O — CID 103370081

IUPAC2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC(F)F)C(F)(F)F
InChIInChI=1S/C6H10F5N3O/c7-4(8)2-13-1-3(5(12)14-15)6(9,10)11/h3-4,13,15H,1-2H2,(H2,12,14)
InChIKeyZEMVBSVSUGDOPK-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.77
Rot. Bonds5

About 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370081) has the molecular formula C6H10F5N3O and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370081
Molecular FormulaC6H10F5N3O
Molecular Weight235.16 g/mol
Exact Mass235.07
IUPAC Name2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC(F)F)C(F)(F)F
InChIInChI=1S/C6H10F5N3O/c7-4(8)2-13-1-3(5(12)14-15)6(9,10)11/h3-4,13,15H,1-2H2,(H2,12,14)
InChIKeyZEMVBSVSUGDOPK-UHFFFAOYSA-N
XLogP0.77
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

CID 60890994
CID 60890994
CID 76910852
CID 76910852
CID 77029131
CID 77029131
CID 77029332
CID 77029332
CID 77029976
CID 77029976
CID 77030934
CID 77030934
CID 77032720
CID 77032720
CID 77032721
CID 77032721
CID 103369233
CID 103369233
CID 103369243
CID 103369243
CID 103369275
CID 103369275
CID 103369357
CID 103369357

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370081) is 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is ZEMVBSVSUGDOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F5N3O/c7-4(8)2-13-1-3(5(12)14-15)6(9,10)11/h3-4,13,15H,1-2H2,(H2,12,14).
What are the key properties of 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 235.16 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).