3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile

C15H13F2NOS — CID 118627132

IUPAC3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile
SMILESN#CC(c1ccsc1)C(CCO)c1c(F)cccc1F
InChIInChI=1S/C15H13F2NOS/c16-13-2-1-3-14(17)15(13)11(4-6-19)12(8-18)10-5-7-20-9-10/h1-3,5,7,9,11-12,19H,4,6H2
InChIKeyITTXCMQMWWAGDR-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.80
Rot. Bonds5

About 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile

3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile (PubChem CID 118627132) has the molecular formula C15H13F2NOS and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile
PubChem CID118627132
Molecular FormulaC15H13F2NOS
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile
SMILESN#CC(c1ccsc1)C(CCO)c1c(F)cccc1F
InChIInChI=1S/C15H13F2NOS/c16-13-2-1-3-14(17)15(13)11(4-6-19)12(8-18)10-5-7-20-9-10/h1-3,5,7,9,11-12,19H,4,6H2
InChIKeyITTXCMQMWWAGDR-UHFFFAOYSA-N
XLogP3.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile?
The IUPAC name of 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile (CID 118627132) is 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile.
What is the SMILES notation for 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile?
The canonical SMILES for 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile is N#CC(c1ccsc1)C(CCO)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile?
The InChIKey is ITTXCMQMWWAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NOS/c16-13-2-1-3-14(17)15(13)11(4-6-19)12(8-18)10-5-7-20-9-10/h1-3,5,7,9,11-12,19H,4,6H2.
What are the key properties of 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile?
3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile has a molecular weight of 293.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile is sourced from PubChem (CID 118627132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).