4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide

C13H17F3N4O — CID 81037747

IUPAC4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H17F3N4O/c1-7-5-10(11(8(2)18-7)12(17)19-21)20(9-3-4-9)6-13(14,15)16/h5,9,21H,3-4,6H2,1-2H3,(H2,17,19)
InChIKeyJYKQSBUAJCRZAW-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.32
Rot. Bonds4

About 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide (PubChem CID 81037747) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
PubChem CID81037747
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H17F3N4O/c1-7-5-10(11(8(2)18-7)12(17)19-21)20(9-3-4-9)6-13(14,15)16/h5,9,21H,3-4,6H2,1-2H3,(H2,17,19)
InChIKeyJYKQSBUAJCRZAW-UHFFFAOYSA-N
XLogP2.32
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide (CID 81037747) is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide is Cc1cc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c(C)n1.
What is the InChIKey of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide?
The InChIKey is JYKQSBUAJCRZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-7-5-10(11(8(2)18-7)12(17)19-21)20(9-3-4-9)6-13(14,15)16/h5,9,21H,3-4,6H2,1-2H3,(H2,17,19).
What are the key properties of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide?
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide has a molecular weight of 302.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 81037747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).