4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide

C13H14F5N3O — CID 58404489

IUPAC4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F5N3O/c14-12(15)3-5-21(6-4-12)10-2-1-8(11(19)20-22)7-9(10)13(16,17)18/h1-2,7,22H,3-6H2,(H2,19,20)
InChIKeyXAYMDYNPULMFHG-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.04
Rot. Bonds2

About 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide

4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 58404489) has the molecular formula C13H14F5N3O and a molecular weight of 323.26 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID58404489
Molecular FormulaC13H14F5N3O
Molecular Weight323.26 g/mol
Exact Mass323.11
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F5N3O/c14-12(15)3-5-21(6-4-12)10-2-1-8(11(19)20-22)7-9(10)13(16,17)18/h1-2,7,22H,3-6H2,(H2,19,20)
InChIKeyXAYMDYNPULMFHG-UHFFFAOYSA-N
XLogP3.04
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.04
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 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide (CID 58404489) is 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide is N/C(=N\O)c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is XAYMDYNPULMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O/c14-12(15)3-5-21(6-4-12)10-2-1-8(11(19)20-22)7-9(10)13(16,17)18/h1-2,7,22H,3-6H2,(H2,19,20).
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide?
4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 323.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 58404489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).