2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile

C22H19F2N3O2 — CID 76698539

IUPAC2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CON=C2CCN(C(=O)C=Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H19F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-8,13H,9-12,15H2
InChIKeyAOSSVNCBUVDJOW-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.04
Rot. Bonds5

About 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile

2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile (PubChem CID 76698539) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
PubChem CID76698539
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CON=C2CCN(C(=O)C=Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H19F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-8,13H,9-12,15H2
InChIKeyAOSSVNCBUVDJOW-UHFFFAOYSA-N
XLogP4.04
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile (CID 76698539) is 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile is N#Cc1cc(CON=C2CCN(C(=O)C=Cc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The InChIKey is AOSSVNCBUVDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-8,13H,9-12,15H2.
What are the key properties of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile has a molecular weight of 395.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 76698539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).