3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C20H18FN3O2 — CID 4693308

IUPAC3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O2/c21-19-12-15(7-8-20(19)23-9-2-1-3-10-23)11-17(14-22)16-5-4-6-18(13-16)24(25)26/h4-8,11-13H,1-3,9-10H2
InChIKeyJGCOPLFZZUEJDK-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.79
Rot. Bonds4

About 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4693308) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4693308
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O2/c21-19-12-15(7-8-20(19)23-9-2-1-3-10-23)11-17(14-22)16-5-4-6-18(13-16)24(25)26/h4-8,11-13H,1-3,9-10H2
InChIKeyJGCOPLFZZUEJDK-UHFFFAOYSA-N
XLogP4.79
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 126111804
(E)-2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 2219169
2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 974329
(E)-2-(4-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 126077788
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3941777
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 4693308) is 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(N2CCCCC2)c(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is JGCOPLFZZUEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-19-12-15(7-8-20(19)23-9-2-1-3-10-23)11-17(14-22)16-5-4-6-18(13-16)24(25)26/h4-8,11-13H,1-3,9-10H2.
What are the key properties of 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 351.38 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).