3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

C15H19F2N3O — CID 107037691

IUPAC3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C15H19F2N3O/c16-14-8-12(10-18)9-15(17)13(14)11-19-2-1-3-20-4-6-21-7-5-20/h8-9,19H,1-7,11H2
InChIKeySZDQUTGOLFOUBW-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.65
Rot. Bonds6

About 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (PubChem CID 107037691) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
PubChem CID107037691
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C15H19F2N3O/c16-14-8-12(10-18)9-15(17)13(14)11-19-2-1-3-20-4-6-21-7-5-20/h8-9,19H,1-7,11H2
InChIKeySZDQUTGOLFOUBW-UHFFFAOYSA-N
XLogP1.65
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.65
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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Related Compounds

4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 28672523
3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
CID 107166306
3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
CID 107038139
4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 28583075
N-[(3,4-difluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672164
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
5-[(3-morpholin-4-ylpropylamino)methyl]thiophene-2-carbonitrile
CID 115675326
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
N-[(3-fluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152143
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (CID 107037691) is 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is N#Cc1cc(F)c(CNCCCN2CCOCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The InChIKey is SZDQUTGOLFOUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-14-8-12(10-18)9-15(17)13(14)11-19-2-1-3-20-4-6-21-7-5-20/h8-9,19H,1-7,11H2.
What are the key properties of 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile has a molecular weight of 295.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 107037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).