(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

C20H19FN2 — CID 2227168

IUPAC(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H19FN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2/b18-13-
InChIKeyCZTIOVCKDBBBOI-AQTBWJFISA-N
MW306.38 g/mol
LogP4.88
Rot. Bonds3

About (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2227168) has the molecular formula C20H19FN2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2227168
Molecular FormulaC20H19FN2
Molecular Weight306.38 g/mol
Exact Mass306.15
IUPAC Name(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H19FN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2/b18-13-
InChIKeyCZTIOVCKDBBBOI-AQTBWJFISA-N
XLogP4.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 2227168) is (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is CZTIOVCKDBBBOI-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19FN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2/b18-13-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 306.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).