2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H15F2NOS — CID 171954078

IUPAC2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C15H15F2NOS/c16-13-4-9(5-14(17)12(13)8-18)15(19)6-10-2-1-3-11(7-15)20-10/h4-5,10-11,19H,1-3,6-7H2
InChIKeyQNVCTJZXKWWPFU-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.47
Rot. Bonds1

About 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954078) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954078
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C15H15F2NOS/c16-13-4-9(5-14(17)12(13)8-18)15(19)6-10-2-1-3-11(7-15)20-10/h4-5,10-11,19H,1-3,6-7H2
InChIKeyQNVCTJZXKWWPFU-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 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954078) is 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F.
What is the InChIKey of 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is QNVCTJZXKWWPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c16-13-4-9(5-14(17)12(13)8-18)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 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
2,6-difluoro-4-(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 2,6-difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).