4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile

C16H17FN2O2 — CID 79670510

IUPAC4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(F)cc2C#CCCO)CCO1
InChIInChI=1S/C16H17FN2O2/c17-15-5-4-14(13(9-15)3-1-2-7-20)11-19-6-8-21-16(10-18)12-19/h4-5,9,16,20H,2,6-8,11-12H2
InChIKeyIYPSCPRUPLAJSH-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.28
Rot. Bonds3

About 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile

4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile (PubChem CID 79670510) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
PubChem CID79670510
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(F)cc2C#CCCO)CCO1
InChIInChI=1S/C16H17FN2O2/c17-15-5-4-14(13(9-15)3-1-2-7-20)11-19-6-8-21-16(10-18)12-19/h4-5,9,16,20H,2,6-8,11-12H2
InChIKeyIYPSCPRUPLAJSH-UHFFFAOYSA-N
XLogP1.28
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
CID 79676552
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]-5-fluorobenzonitrile
CID 95275062
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63954826
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile (CID 79670510) is 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2ccc(F)cc2C#CCCO)CCO1.
What is the InChIKey of 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile?
The InChIKey is IYPSCPRUPLAJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-15-5-4-14(13(9-15)3-1-2-7-20)11-19-6-8-21-16(10-18)12-19/h4-5,9,16,20H,2,6-8,11-12H2.
What are the key properties of 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile?
4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile has a molecular weight of 288.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79670510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).