ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C17H21FN2O2 — CID 21179251

IUPACethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCO.N#C/C(=C\c1ccc(F)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15FN2O.C2H6O/c16-14-6-4-12(5-7-14)10-13(11-17)15(19)18-8-2-1-3-9-18;1-2-3/h4-7,10H,1-3,8-9H2;3H,2H2,1H3/b13-10+;
InChIKeyCLRYVENGQWQXCG-RSGUCCNWSA-N
MW304.37 g/mol
LogP2.74
Rot. Bonds2

About ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 21179251) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Nameethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID21179251
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nameethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCO.N#C/C(=C\c1ccc(F)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15FN2O.C2H6O/c16-14-6-4-12(5-7-14)10-13(11-17)15(19)18-8-2-1-3-9-18;1-2-3/h4-7,10H,1-3,8-9H2;3H,2H2,1H3/b13-10+;
InChIKeyCLRYVENGQWQXCG-RSGUCCNWSA-N
XLogP2.74
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195

Frequently Asked Questions

What is the IUPAC name of ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 21179251) is ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is CCO.N#C/C(=C\c1ccc(F)cc1)C(=O)N1CCCCC1.
What is the InChIKey of ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is CLRYVENGQWQXCG-RSGUCCNWSA-N. The full InChI is InChI=1S/C15H15FN2O.C2H6O/c16-14-6-4-12(5-7-14)10-13(11-17)15(19)18-8-2-1-3-9-18;1-2-3/h4-7,10H,1-3,8-9H2;3H,2H2,1H3/b13-10+;.
What are the key properties of ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 304.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 21179251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).