3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile

C14H17F2N3S — CID 107166306

IUPAC3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCN2CCSCC2)c(F)c1
InChIInChI=1S/C14H17F2N3S/c15-13-7-11(9-17)8-14(16)12(13)10-18-1-2-19-3-5-20-6-4-19/h7-8,18H,1-6,10H2
InChIKeyYUKNLBSYNULYEN-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.97
Rot. Bonds5

About 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile

3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile (PubChem CID 107166306) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
PubChem CID107166306
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCN2CCSCC2)c(F)c1
InChIInChI=1S/C14H17F2N3S/c15-13-7-11(9-17)8-14(16)12(13)10-18-1-2-19-3-5-20-6-4-19/h7-8,18H,1-6,10H2
InChIKeyYUKNLBSYNULYEN-UHFFFAOYSA-N
XLogP1.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.97
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

3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
CID 107038139
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646
3-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325499
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 28583075
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile (CID 107166306) is 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile is N#Cc1cc(F)c(CNCCN2CCSCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile?
The InChIKey is YUKNLBSYNULYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c15-13-7-11(9-17)8-14(16)12(13)10-18-1-2-19-3-5-20-6-4-19/h7-8,18H,1-6,10H2.
What are the key properties of 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile?
3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile has a molecular weight of 297.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 107166306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).