3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide

C9H18F3N3O3 — CID 114210721

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide
SMILESCOCCC(CO)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O3/c1-18-3-2-6(5-16)14-4-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15)
InChIKeyQEWWZCCZHQTJIL-UHFFFAOYSA-N
MW273.25 g/mol
LogP-0.10
Rot. Bonds8

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide (PubChem CID 114210721) has the molecular formula C9H18F3N3O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide
PubChem CID114210721
Molecular FormulaC9H18F3N3O3
Molecular Weight273.25 g/mol
Exact Mass273.13
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide
SMILESCOCCC(CO)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O3/c1-18-3-2-6(5-16)14-4-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15)
InChIKeyQEWWZCCZHQTJIL-UHFFFAOYSA-N
XLogP-0.10
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
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'}

Analyze 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxypropyl(propan-2-yl)amino]methyl]propanimidamide
CID 103369340
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanimidamide
CID 103369341
3,3,3-trifluoro-N'-hydroxy-2-[(1-methoxypropan-2-ylamino)methyl]propanimidamide
CID 103369499
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
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-[(1-hydroxypropan-2-ylamino)methyl]propanimidamide
CID 103369630
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-[[(3-methoxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369825
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-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369900

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide (CID 114210721) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide is COCCC(CO)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide?
The InChIKey is QEWWZCCZHQTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3/c1-18-3-2-6(5-16)14-4-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide has a molecular weight of 273.25 g/mol, XLogP of -0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 114210721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).