3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide

C9H16F3N3O2 — CID 103370185

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide
SMILESCC1(NCC(C(N)=NO)C(F)(F)F)CCOC1
InChIInChI=1S/C9H16F3N3O2/c1-8(2-3-17-5-8)14-4-6(7(13)15-16)9(10,11)12/h6,14,16H,2-5H2,1H3,(H2,13,15)
InChIKeyNXCJGRXGHFOHII-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.68
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide (PubChem CID 103370185) 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-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide
PubChem CID103370185
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide
SMILESCC1(NCC(C(N)=NO)C(F)(F)F)CCOC1
InChIInChI=1S/C9H16F3N3O2/c1-8(2-3-17-5-8)14-4-6(7(13)15-16)9(10,11)12/h6,14,16H,2-5H2,1H3,(H2,13,15)
InChIKeyNXCJGRXGHFOHII-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

N'-hydroxy-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanimidamide
CID 77028730
2-[(2-ethoxyethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369454
3,3,3-trifluoro-N'-hydroxy-2-[(1-methoxypropan-2-ylamino)methyl]propanimidamide
CID 103369499
2-[(2-butoxyethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369764
2-[(1-ethoxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369805
3,3,3-trifluoro-N'-hydroxy-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanimidamide
CID 103369853
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369887
3,3,3-trifluoro-N'-hydroxy-2-[(oxolan-3-ylamino)methyl]propanimidamide
CID 103370012
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methyloxolan-3-yl)amino]methyl]propanimidamide
CID 103370088
3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]propanimidamide
CID 103370089
3,3,3-trifluoro-N'-hydroxy-2-[(2-propan-2-yloxyethylamino)methyl]propanimidamide
CID 103370157
3,3,3-trifluoro-N'-hydroxy-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanimidamide
CID 103370159

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide (CID 103370185) is 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide is CC1(NCC(C(N)=NO)C(F)(F)F)CCOC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide?
The InChIKey is NXCJGRXGHFOHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-8(2-3-17-5-8)14-4-6(7(13)15-16)9(10,11)12/h6,14,16H,2-5H2,1H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyloxolan-3-yl)amino]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-[[(3-methyloxolan-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).