2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H14F5N3O2 — CID 107480133

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN(CCO)CC(F)F)C(F)(F)F
InChIInChI=1S/C8H14F5N3O2/c9-6(10)4-16(1-2-17)3-5(7(14)15-18)8(11,12)13/h5-6,17-18H,1-4H2,(H2,14,15)
InChIKeyUJIZEWURYIMQQK-UHFFFAOYSA-N
MW279.21 g/mol
LogP0.47
Rot. Bonds7

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 107480133) has the molecular formula C8H14F5N3O2 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID107480133
Molecular FormulaC8H14F5N3O2
Molecular Weight279.21 g/mol
Exact Mass279.10
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN(CCO)CC(F)F)C(F)(F)F
InChIInChI=1S/C8H14F5N3O2/c9-6(10)4-16(1-2-17)3-5(7(14)15-18)8(11,12)13/h5-6,17-18H,1-4H2,(H2,14,15)
InChIKeyUJIZEWURYIMQQK-UHFFFAOYSA-N
XLogP0.47
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 50.47
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
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-[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-[2-methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100280
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanimidamide
CID 103369268
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]propanimidamide
CID 103369277
2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
2-[[bis(2-methoxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369300

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 107480133) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CN(CCO)CC(F)F)C(F)(F)F.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is UJIZEWURYIMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F5N3O2/c9-6(10)4-16(1-2-17)3-5(7(14)15-18)8(11,12)13/h5-6,17-18H,1-4H2,(H2,14,15).
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 279.21 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 107480133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).