2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H18F3N3O3 — CID 114100374

IUPAC2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOCC(CNCC(C(N)=NO)C(F)(F)F)OC
InChIInChI=1S/C9H18F3N3O3/c1-17-5-6(18-2)3-14-4-7(8(13)15-16)9(10,11)12/h6-7,14,16H,3-5H2,1-2H3,(H2,13,15)
InChIKeyKOQSHNTVTLYBCX-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.16
Rot. Bonds8

About 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 114100374) has the molecular formula C9H18F3N3O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID114100374
Molecular FormulaC9H18F3N3O3
Molecular Weight273.25 g/mol
Exact Mass273.13
IUPAC Name2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOCC(CNCC(C(N)=NO)C(F)(F)F)OC
InChIInChI=1S/C9H18F3N3O3/c1-17-5-6(18-2)3-14-4-7(8(13)15-16)9(10,11)12/h6-7,14,16H,3-5H2,1-2H3,(H2,13,15)
InChIKeyKOQSHNTVTLYBCX-UHFFFAOYSA-N
XLogP0.16
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
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

3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylprop-2-enylamino)methyl]propanimidamide
CID 103370232
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide
CID 107317909
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylpentylamino)methyl]propanimidamide
CID 103369753
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide
CID 103369842
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
3,3,3-trifluoro-N'-hydroxy-2-[[2-(2-methoxyethyl)anilino]methyl]propanimidamide
CID 103370255
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369473
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 114100374) is 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is COCC(CNCC(C(N)=NO)C(F)(F)F)OC.
What is the InChIKey of 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is KOQSHNTVTLYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3/c1-17-5-6(18-2)3-14-4-7(8(13)15-16)9(10,11)12/h6-7,14,16H,3-5H2,1-2H3,(H2,13,15).
What are the key properties of 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 273.25 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 114100374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).