2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H24F3N3O — CID 103369451

IUPAC2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O/c1-2-9-3-5-10(6-4-9)7-18-8-11(12(17)19-20)13(14,15)16/h9-11,18,20H,2-8H2,1H3,(H2,17,19)
InChIKeyKZNZRWONQWOLKY-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.72
Rot. Bonds6

About 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369451) has the molecular formula C13H24F3N3O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369451
Molecular FormulaC13H24F3N3O
Molecular Weight295.35 g/mol
Exact Mass295.19
IUPAC Name2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O/c1-2-9-3-5-10(6-4-9)7-18-8-11(12(17)19-20)13(14,15)16/h9-11,18,20H,2-8H2,1H3,(H2,17,19)
InChIKeyKZNZRWONQWOLKY-UHFFFAOYSA-N
XLogP2.72
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369451) is 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is KZNZRWONQWOLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O/c1-2-9-3-5-10(6-4-9)7-18-8-11(12(17)19-20)13(14,15)16/h9-11,18,20H,2-8H2,1H3,(H2,17,19).
What are the key properties of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 295.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).