3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide

C8H16F3N3O2S — CID 103370189

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
SMILESCC(CS(C)=O)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-5(4-17(2)16)13-3-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeySQKMILJKFVXMCG-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.27
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide (PubChem CID 103370189) has the molecular formula C8H16F3N3O2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
PubChem CID103370189
Molecular FormulaC8H16F3N3O2S
Molecular Weight275.30 g/mol
Exact Mass275.09
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
SMILESCC(CS(C)=O)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-5(4-17(2)16)13-3-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeySQKMILJKFVXMCG-UHFFFAOYSA-N
XLogP0.27
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.27
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-[(pent-4-yn-2-ylamino)methyl]propanimidamide
CID 103370179
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369820
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-2-[[1-(furan-2-yl)propan-2-ylamino]methyl]-N'-hydroxypropanimidamide
CID 103369752
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370058
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370054
3,3,3-trifluoro-N'-hydroxy-2-[(1-pyridin-2-ylethylamino)methyl]propanimidamide
CID 103369637
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
CID 103370036
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369828

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide (CID 103370189) is 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide is CC(CS(C)=O)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide?
The InChIKey is SQKMILJKFVXMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2S/c1-5(4-17(2)16)13-3-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide has a molecular weight of 275.30 g/mol, XLogP of 0.27, 6 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-methylsulfinylpropan-2-ylamino)methyl]propanimidamide is sourced from PubChem (CID 103370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).