5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

C22H19F2N3O2 — CID 69022781

IUPAC5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H19F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-8,13H,9-12,26H2/b8-3+
InChIKeyZBXXKLDDCURWPP-FPYGCLRLSA-N
MW395.41 g/mol
LogP3.77
Rot. Bonds4

About 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (PubChem CID 69022781) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
PubChem CID69022781
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H19F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-8,13H,9-12,26H2/b8-3+
InChIKeyZBXXKLDDCURWPP-FPYGCLRLSA-N
XLogP3.77
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992927
5-[Aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
CID 69023448
5-[Aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
CID 69024316
2-Fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 76698539
5-[[[1-[3,3-Bis(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
CID 87660255
2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91231484

Frequently Asked Questions

What is the IUPAC name of 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (CID 69022781) is 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is N#Cc1cc(C(ON)=C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The InChIKey is ZBXXKLDDCURWPP-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-8,13H,9-12,26H2/b8-3+.
What are the key properties of 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[aminooxy-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 69022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).