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

C9H16F3N3O2 — CID 103369647

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)15-16)5-14-6-1-3-17-4-2-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyPCMKASKJQYDGPO-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.68
Rot. Bonds4

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

3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide (PubChem CID 103369647) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide
PubChem CID103369647
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)15-16)5-14-6-1-3-17-4-2-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyPCMKASKJQYDGPO-UHFFFAOYSA-N
XLogP0.68
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.68
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-[[methyl(oxan-4-yl)amino]methyl]propanimidamide
CID 103369269
3,3,3-trifluoro-N'-hydroxy-2-[(oxan-3-ylmethylamino)methyl]propanimidamide
CID 103369750
2-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370102
2-[(3-butoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370183
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxypentan-3-ylamino)methyl]propanimidamide
CID 103370198
3,3,3-Trifluoro-2-[[methyl(oxan-4-yl)amino]methyl]propanimidamide
CID 103370592
3,3,3-trifluoro-N'-hydroxy-2-[[3-(2-methylpropoxy)propylamino]methyl]propanimidamide
CID 105680276
2-[[3-(cyclopropylmethoxy)propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 105680366
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methyloxan-4-yl)amino]methyl]propanimidamide
CID 105754972
3,3,3-trifluoro-N'-hydroxy-2-[[1-(oxan-4-yl)ethylamino]methyl]propanimidamide
CID 105809406
3,3,3-trifluoro-N'-hydroxy-2-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]propanimidamide
CID 106299226
2-[(3-ethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113807974

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide (CID 103369647) is 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide is NC(=NO)C(CNC1CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide?
The InChIKey is PCMKASKJQYDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)15-16)5-14-6-1-3-17-4-2-6/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(oxan-4-ylamino)methyl]propanimidamide has a molecular weight of 255.24 g/mol, XLogP of 0.68, 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-[(oxan-4-ylamino)methyl]propanimidamide is sourced from PubChem (CID 103369647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).