2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile

C20H19FN2O — CID 4013849

IUPAC2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2F)ccc1N1CCOCC1
InChIInChI=1S/C20H19FN2O/c1-15-12-16(6-7-20(15)23-8-10-24-11-9-23)13-17(14-22)18-4-2-3-5-19(18)21/h2-7,12-13H,8-11H2,1H3
InChIKeyPSDMLHJGTGPSFC-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.03
Rot. Bonds3

About 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile

2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile (PubChem CID 4013849) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile
PubChem CID4013849
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2F)ccc1N1CCOCC1
InChIInChI=1S/C20H19FN2O/c1-15-12-16(6-7-20(15)23-8-10-24-11-9-23)13-17(14-22)18-4-2-3-5-19(18)21/h2-7,12-13H,8-11H2,1H3
InChIKeyPSDMLHJGTGPSFC-UHFFFAOYSA-N
XLogP4.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 974306
(E)-2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2219144
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
CID 86886508
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile (CID 4013849) is 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2ccccc2F)ccc1N1CCOCC1.
What is the InChIKey of 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile?
The InChIKey is PSDMLHJGTGPSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-15-12-16(6-7-20(15)23-8-10-24-11-9-23)13-17(14-22)18-4-2-3-5-19(18)21/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile?
2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile has a molecular weight of 322.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4013849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).