3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide

C10H20F3N3O2 — CID 114169484

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide
SMILESCCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-3-4-9(2,17)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16)
InChIKeyNJLUDSOPJUOHKE-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.05
Rot. Bonds7

About 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide (PubChem CID 114169484) has the molecular formula C10H20F3N3O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide
PubChem CID114169484
Molecular FormulaC10H20F3N3O2
Molecular Weight271.28 g/mol
Exact Mass271.15
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide
SMILESCCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-3-4-9(2,17)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16)
InChIKeyNJLUDSOPJUOHKE-UHFFFAOYSA-N
XLogP1.05
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.05
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-[[(2-hydroxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369901
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369902
2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369903
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxycyclopentyl)methylamino]methyl]propanimidamide
CID 103369904
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 103369905
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]propanimidamide
CID 103369906
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanimidamide
CID 103369945
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypentylamino)methyl]propanimidamide
CID 103370199
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370216
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]propanimidamide
CID 103370240
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methoxycyclobutyl)methylamino]methyl]propanimidamide
CID 105844169
2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 106148685

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide (CID 114169484) is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide is CCCC(C)(O)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide?
The InChIKey is NJLUDSOPJUOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2/c1-3-4-9(2,17)6-15-5-7(8(14)16-18)10(11,12)13/h7,15,17-18H,3-6H2,1-2H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide has a molecular weight of 271.28 g/mol, XLogP of 1.05, 7 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-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanimidamide is sourced from PubChem (CID 114169484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).