3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide

C8H13F6N3O — CID 103370082

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F6N3O/c9-7(10,11)2-1-3-16-4-5(6(15)17-18)8(12,13)14/h5,16,18H,1-4H2,(H2,15,17)
InChIKeyMZEQDQROUWMSJS-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.84
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide (PubChem CID 103370082) has the molecular formula C8H13F6N3O and a molecular weight of 281.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide
PubChem CID103370082
Molecular FormulaC8H13F6N3O
Molecular Weight281.20 g/mol
Exact Mass281.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F6N3O/c9-7(10,11)2-1-3-16-4-5(6(15)17-18)8(12,13)14/h5,16,18H,1-4H2,(H2,15,17)
InChIKeyMZEQDQROUWMSJS-UHFFFAOYSA-N
XLogP1.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910344
3-[2,2-difluoroethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910355
N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76912533
3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917145
N'-hydroxy-3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76917248
N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide
CID 77029131
N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylamino)propanimidamide
CID 77029332
N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide
CID 77029333
N'-hydroxy-4-(2,2,2-trifluoroethylamino)butanimidamide
CID 77029976
N'-hydroxy-4-(3,3,3-trifluoropropylamino)butanimidamide
CID 77030934
N'-hydroxy-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77032720
N'-hydroxy-2-methyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77032721

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide (CID 103370082) is 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide is NC(=NO)C(CNCCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide?
The InChIKey is MZEQDQROUWMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6N3O/c9-7(10,11)2-1-3-16-4-5(6(15)17-18)8(12,13)14/h5,16,18H,1-4H2,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide has a molecular weight of 281.20 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4,4,4-trifluorobutylamino)methyl]propanimidamide is sourced from PubChem (CID 103370082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).