2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H16F3N3O3 — CID 103369947

IUPAC2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(O)(CO)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O3/c1-7(16,4-15)3-13-2-5(6(12)14-17)8(9,10)11/h5,13,15-17H,2-4H2,1H3,(H2,12,14)
InChIKeyIHKRTHDQDUSZJO-UHFFFAOYSA-N
MW259.23 g/mol
LogP-0.76
Rot. Bonds6

About 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369947) has the molecular formula C8H16F3N3O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369947
Molecular FormulaC8H16F3N3O3
Molecular Weight259.23 g/mol
Exact Mass259.11
IUPAC Name2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(O)(CO)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O3/c1-7(16,4-15)3-13-2-5(6(12)14-17)8(9,10)11/h5,13,15-17H,2-4H2,1H3,(H2,12,14)
InChIKeyIHKRTHDQDUSZJO-UHFFFAOYSA-N
XLogP-0.76
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxypropyl(methyl)amino]methyl]propanimidamide
CID 103369394
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103369624
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]propanimidamide
CID 103369625
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxypropan-2-ylamino)methyl]propanimidamide
CID 103369630
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
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-[(3-hydroxybutylamino)methyl]propanimidamide
CID 103369898
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369900
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369901

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369947) is 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(O)(CO)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is IHKRTHDQDUSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O3/c1-7(16,4-15)3-13-2-5(6(12)14-17)8(9,10)11/h5,13,15-17H,2-4H2,1H3,(H2,12,14).
What are the key properties of 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 259.23 g/mol, XLogP of -0.76, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).