3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide

C10H16F3N3O2 — CID 103370013

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNC1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C10H16F3N3O2/c11-10(12,13)6(9(14)16-17)4-15-7-3-5-1-2-8(7)18-5/h5-8,15,17H,1-4H2,(H2,14,16)
InChIKeyGDGQJIWUUYYHOO-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.82
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide (PubChem CID 103370013) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide
PubChem CID103370013
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNC1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C10H16F3N3O2/c11-10(12,13)6(9(14)16-17)4-15-7-3-5-1-2-8(7)18-5/h5-8,15,17H,1-4H2,(H2,14,16)
InChIKeyGDGQJIWUUYYHOO-UHFFFAOYSA-N
XLogP0.82
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
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-[[(2-hydroxycycloheptyl)amino]methyl]propanimidamide
CID 103370123
N'-hydroxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-phenylpropanimidamide
CID 80719517
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide
CID 103369819
N'-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanimidamide
CID 80719367
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369847
2-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370101
3,3,3-trifluoro-N'-hydroxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]propanimidamide
CID 103370117
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136353
N'-hydroxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)pentanimidamide
CID 80720866
2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanenitrile
CID 80720323
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370058

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide (CID 103370013) is 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide is NC(=NO)C(CNC1CC2CCC1O2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide?
The InChIKey is GDGQJIWUUYYHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c11-10(12,13)6(9(14)16-17)4-15-7-3-5-1-2-8(7)18-5/h5-8,15,17H,1-4H2,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide has a molecular weight of 267.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide is sourced from PubChem (CID 103370013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).