cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide

C14H14CdF4N3O3- — CID 177240292

IUPACcadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide
SMILESO=C([N-]CC1(F)CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)F.[Cd]
InChIInChI=1S/C14H15F4N3O3.Cd/c15-13(9-19-12(22)14(16,17)18)5-7-20(8-6-13)10-1-3-11(4-2-10)21(23)24;/h1-4H,5-9H2,(H,19,22);/p-1
InChIKeyFZYPINRAZOTYLG-UHFFFAOYSA-M
MW460.69 g/mol
LogP3.36
Rot. Bonds4

About cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide

cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 177240292) has the molecular formula C14H14CdF4N3O3- and a molecular weight of 460.69 g/mol. Its IUPAC name is cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

Compound Namecadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide
PubChem CID177240292
Molecular FormulaC14H14CdF4N3O3-
Molecular Weight460.69 g/mol
Exact Mass462.00
IUPAC Namecadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide
SMILESO=C([N-]CC1(F)CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)F.[Cd]
InChIInChI=1S/C14H15F4N3O3.Cd/c15-13(9-19-12(22)14(16,17)18)5-7-20(8-6-13)10-1-3-11(4-2-10)21(23)24;/h1-4H,5-9H2,(H,19,22);/p-1
InChIKeyFZYPINRAZOTYLG-UHFFFAOYSA-M
XLogP3.36
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide?
The IUPAC name of cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide (CID 177240292) is cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide.
What is the SMILES notation for cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide?
The canonical SMILES for cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide is O=C([N-]CC1(F)CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)F.[Cd].
What is the InChIKey of cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide?
The InChIKey is FZYPINRAZOTYLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F4N3O3.Cd/c15-13(9-19-12(22)14(16,17)18)5-7-20(8-6-13)10-1-3-11(4-2-10)21(23)24;/h1-4H,5-9H2,(H,19,22);/p-1.
What are the key properties of cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide?
cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 460.69 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 177240292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).