2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H22F3N3O — CID 103369369

IUPAC2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCCC1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)10(12(17)18-20)8-19-7-3-6-11(19)9-4-1-2-5-9/h9-11,20H,1-8H2,(H2,17,18)
InChIKeySMLKUYBQPZRHON-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.57
Rot. Bonds4

About 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369369) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369369
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCCC1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)10(12(17)18-20)8-19-7-3-6-11(19)9-4-1-2-5-9/h9-11,20H,1-8H2,(H2,17,18)
InChIKeySMLKUYBQPZRHON-UHFFFAOYSA-N
XLogP2.57
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369369) is 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CN1CCCC1C1CCCC1)C(F)(F)F.
What is the InChIKey of 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is SMLKUYBQPZRHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c14-13(15,16)10(12(17)18-20)8-19-7-3-6-11(19)9-4-1-2-5-9/h9-11,20H,1-8H2,(H2,17,18).
What are the key properties of 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 293.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).