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

C11H22F3N3O2 — CID 106350285

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide
SMILESCC(C)(C)C(CCO)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-10(2,3)8(4-5-18)16-6-7(9(15)17-19)11(12,13)14/h7-8,16,18-19H,4-6H2,1-3H3,(H2,15,17)
InChIKeyYIVMQBPOPZVSPI-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.30
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide (PubChem CID 106350285) has the molecular formula C11H22F3N3O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide
PubChem CID106350285
Molecular FormulaC11H22F3N3O2
Molecular Weight285.31 g/mol
Exact Mass285.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide
SMILESCC(C)(C)C(CCO)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-10(2,3)8(4-5-18)16-6-7(9(15)17-19)11(12,13)14/h7-8,16,18-19H,4-6H2,1-3H3,(H2,15,17)
InChIKeyYIVMQBPOPZVSPI-UHFFFAOYSA-N
XLogP1.30
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.30
H-Bond Donors ≤ 54
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-[(1-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103369624
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369900
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369961
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103369999
2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370000
3,3,3-trifluoro-N'-hydroxy-2-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103370077
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]propanimidamide
CID 103370078
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103370111
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103370120
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370186
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxypentan-3-ylamino)methyl]propanimidamide
CID 103370198
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103370206

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide (CID 106350285) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide is CC(C)(C)C(CCO)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide?
The InChIKey is YIVMQBPOPZVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2/c1-10(2,3)8(4-5-18)16-6-7(9(15)17-19)11(12,13)14/h7-8,16,18-19H,4-6H2,1-3H3,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide has a molecular weight of 285.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 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-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 106350285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).