4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile

C22H19FN2O — CID 86643766

IUPAC4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile
SMILESN#Cc1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H19FN2O/c23-22(15-19-3-5-20(16-24)6-4-19)10-9-18-1-7-21(8-2-18)17-25-11-13-26-14-12-25/h1-8,15H,11-14,17H2
InChIKeyAUDURJOMMWBTIJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.75
Rot. Bonds3

About 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile

4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile (PubChem CID 86643766) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile
PubChem CID86643766
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile
SMILESN#Cc1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H19FN2O/c23-22(15-19-3-5-20(16-24)6-4-19)10-9-18-1-7-21(8-2-18)17-25-11-13-26-14-12-25/h1-8,15H,11-14,17H2
InChIKeyAUDURJOMMWBTIJ-UHFFFAOYSA-N
XLogP3.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
CID 86643765
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
4-[[4-[(Z)-2-bromo-2-fluoroethenyl]phenyl]methyl]morpholine
CID 87465392
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
CID 59747487
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
4-[[4-[(E)-2-iodoethenyl]phenyl]methyl]morpholine
CID 59417267
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
2-[4-(4-cyanophenyl)phenoxy]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 18230254
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile (CID 86643766) is 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile is N#Cc1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile?
The InChIKey is AUDURJOMMWBTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O/c23-22(15-19-3-5-20(16-24)6-4-19)10-9-18-1-7-21(8-2-18)17-25-11-13-26-14-12-25/h1-8,15H,11-14,17H2.
What are the key properties of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile?
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile has a molecular weight of 346.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile is sourced from PubChem (CID 86643766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).