3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide

C13H24F3N3O2 — CID 103369907

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide
SMILESCC1(C)CCC(O)(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-11(2)3-5-12(20,6-4-11)8-18-7-9(10(17)19-21)13(14,15)16/h9,18,20-21H,3-8H2,1-2H3,(H2,17,19)
InChIKeyHETMTLGHYZIWQP-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.83
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide (PubChem CID 103369907) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide
PubChem CID103369907
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide
SMILESCC1(C)CCC(O)(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-11(2)3-5-12(20,6-4-11)8-18-7-9(10(17)19-21)13(14,15)16/h9,18,20-21H,3-8H2,1-2H3,(H2,17,19)
InChIKeyHETMTLGHYZIWQP-UHFFFAOYSA-N
XLogP1.83
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.83
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-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-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]propanimidamide
CID 103369908
2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369909
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxycycloheptyl)methylamino]methyl]propanimidamide
CID 103369910
N'-hydroxy-3-[(1-hydroxycyclohexyl)methylamino]-2-methylpropanimidamide
CID 77056329
3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxypropanimidamide
CID 77056800
N'-hydroxy-5-[(1-hydroxy-4-methylcyclohexyl)methylamino]pentanimidamide
CID 77056809
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide
CID 77056811
3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide
CID 77056816
N'-hydroxy-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]propanimidamide
CID 77056821
3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77056822

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide (CID 103369907) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide is CC1(C)CCC(O)(CNCC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide?
The InChIKey is HETMTLGHYZIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-11(2)3-5-12(20,6-4-11)8-18-7-9(10(17)19-21)13(14,15)16/h9,18,20-21H,3-8H2,1-2H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanimidamide has a molecular weight of 311.35 g/mol, XLogP of 1.83, 5 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-dimethylcyclohexyl)methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).