5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

C21H19F2N3O2 — CID 69024316

IUPAC5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H19F2N3O2/c22-18-4-1-14(2-5-18)11-20(27)26-9-7-15(8-10-26)21(28-25)16-3-6-19(23)17(12-16)13-24/h1-6,12H,7-11,25H2
InChIKeyALLLQDZSYMFNML-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.30
Rot. Bonds4

About 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (PubChem CID 69024316) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
PubChem CID69024316
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H19F2N3O2/c22-18-4-1-14(2-5-18)11-20(27)26-9-7-15(8-10-26)21(28-25)16-3-6-19(23)17(12-16)13-24/h1-6,12H,7-11,25H2
InChIKeyALLLQDZSYMFNML-UHFFFAOYSA-N
XLogP3.30
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (CID 69024316) is 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is N#Cc1cc(C(ON)=C2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The InChIKey is ALLLQDZSYMFNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-18-4-1-14(2-5-18)11-20(27)26-9-7-15(8-10-26)21(28-25)16-3-6-19(23)17(12-16)13-24/h1-6,12H,7-11,25H2.
What are the key properties of 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile has a molecular weight of 383.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 69024316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).