3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile

C14H12F2N2OS — CID 56794955

IUPAC3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile
SMILESN#Cc1cc(F)c(NC(CCO)c2cccs2)c(F)c1
InChIInChI=1S/C14H12F2N2OS/c15-10-6-9(8-17)7-11(16)14(10)18-12(3-4-19)13-2-1-5-20-13/h1-2,5-7,12,18-19H,3-4H2
InChIKeyNOLHNZCHCGFDNQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.43
Rot. Bonds5

About 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile

3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile (PubChem CID 56794955) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile
PubChem CID56794955
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile
SMILESN#Cc1cc(F)c(NC(CCO)c2cccs2)c(F)c1
InChIInChI=1S/C14H12F2N2OS/c15-10-6-9(8-17)7-11(16)14(10)18-12(3-4-19)13-2-1-5-20-13/h1-2,5-7,12,18-19H,3-4H2
InChIKeyNOLHNZCHCGFDNQ-UHFFFAOYSA-N
XLogP3.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile (CID 56794955) is 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile is N#Cc1cc(F)c(NC(CCO)c2cccs2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile?
The InChIKey is NOLHNZCHCGFDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-10-6-9(8-17)7-11(16)14(10)18-12(3-4-19)13-2-1-5-20-13/h1-2,5-7,12,18-19H,3-4H2.
What are the key properties of 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile?
3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile has a molecular weight of 294.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile is sourced from PubChem (CID 56794955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).