4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile

C14H18FN3O — CID 28583075

IUPAC4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCN2CCOCC2)c1
InChIInChI=1S/C14H18FN3O/c15-14-2-1-12(10-16)9-13(14)11-17-3-4-18-5-7-19-8-6-18/h1-2,9,17H,3-8,11H2
InChIKeyNSAZRGQCDGXMML-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.12
Rot. Bonds5

About 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile

4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile (PubChem CID 28583075) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
PubChem CID28583075
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCN2CCOCC2)c1
InChIInChI=1S/C14H18FN3O/c15-14-2-1-12(10-16)9-13(14)11-17-3-4-18-5-7-19-8-6-18/h1-2,9,17H,3-8,11H2
InChIKeyNSAZRGQCDGXMML-UHFFFAOYSA-N
XLogP1.12
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile (CID 28583075) is 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNCCN2CCOCC2)c1.
What is the InChIKey of 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile?
The InChIKey is NSAZRGQCDGXMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-14-2-1-12(10-16)9-13(14)11-17-3-4-18-5-7-19-8-6-18/h1-2,9,17H,3-8,11H2.
What are the key properties of 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile?
4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 28583075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).