3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide

C8H16F3N3O2 — CID 103370152

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide
SMILESCC(CO)N(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c1-5(4-15)14(2)3-6(7(12)13-16)8(9,10)11/h5-6,15-16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyJTXZAAIAJYQVAE-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.22
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide (PubChem CID 103370152) has the molecular formula C8H16F3N3O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide
PubChem CID103370152
Molecular FormulaC8H16F3N3O2
Molecular Weight243.23 g/mol
Exact Mass243.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide
SMILESCC(CO)N(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c1-5(4-15)14(2)3-6(7(12)13-16)8(9,10)11/h5-6,15-16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyJTXZAAIAJYQVAE-UHFFFAOYSA-N
XLogP0.22
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.22
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-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987483
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54991981
N'-hydroxy-3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54997863
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76204705
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76204946
N'-hydroxy-3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76205672
N'-hydroxy-3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76917229
3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77100271
N'-hydroxy-2-methyl-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100273
N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100274
N'-hydroxy-3-[2-methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100280
N'-hydroxy-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]butanimidamide
CID 77100295

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide (CID 103370152) is 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide is CC(CO)N(C)CC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide?
The InChIKey is JTXZAAIAJYQVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2/c1-5(4-15)14(2)3-6(7(12)13-16)8(9,10)11/h5-6,15-16H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide has a molecular weight of 243.23 g/mol, XLogP of 0.22, 5 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-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).