2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H22F3N3O — CID 103369899

IUPAC2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1CCC(NCC(C(N)=NO)C(F)(F)F)C1C
InChIInChI=1S/C12H22F3N3O/c1-3-8-4-5-10(7(8)2)17-6-9(11(16)18-19)12(13,14)15/h7-10,17,19H,3-6H2,1-2H3,(H2,16,18)
InChIKeyNETREJBXWOIVFX-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.33
Rot. Bonds5

About 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369899) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369899
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1CCC(NCC(C(N)=NO)C(F)(F)F)C1C
InChIInChI=1S/C12H22F3N3O/c1-3-8-4-5-10(7(8)2)17-6-9(11(16)18-19)12(13,14)15/h7-10,17,19H,3-6H2,1-2H3,(H2,16,18)
InChIKeyNETREJBXWOIVFX-UHFFFAOYSA-N
XLogP2.33
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.33
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-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369899) is 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC1CCC(NCC(C(N)=NO)C(F)(F)F)C1C.
What is the InChIKey of 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is NETREJBXWOIVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-3-8-4-5-10(7(8)2)17-6-9(11(16)18-19)12(13,14)15/h7-10,17,19H,3-6H2,1-2H3,(H2,16,18).
What are the key properties of 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 281.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).