4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H15F2NOS — CID 171954053

IUPAC4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H15F2NOS/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)20-10/h4-5,10-11,19H,1-3,6-7H2
InChIKeyPJMFCENAQOPYAA-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.47
Rot. Bonds1

About 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954053) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954053
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H15F2NOS/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)20-10/h4-5,10-11,19H,1-3,6-7H2
InChIKeyPJMFCENAQOPYAA-UHFFFAOYSA-N
XLogP3.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954053) is 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2.
What is the InChIKey of 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is PJMFCENAQOPYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)20-10/h4-5,10-11,19H,1-3,6-7H2.
What are the key properties of 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 295.35 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).