[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

C11H5F2N2O3PS — CID 168955204

IUPAC[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc2c(C#N)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C11H5F2N2O3PS/c12-11(13,19(16,17)18)10-8(5-15)7-2-1-6(4-14)3-9(7)20-10/h1-3H,(H2,16,17,18)
InChIKeyFLMVPRYCYKPJMF-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.87
Rot. Bonds2

About [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (PubChem CID 168955204) has the molecular formula C11H5F2N2O3PS and a molecular weight of 314.21 g/mol. Its IUPAC name is [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
PubChem CID168955204
Molecular FormulaC11H5F2N2O3PS
Molecular Weight314.21 g/mol
Exact Mass313.97
IUPAC Name[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc2c(C#N)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C11H5F2N2O3PS/c12-11(13,19(16,17)18)10-8(5-15)7-2-1-6(4-14)3-9(7)20-10/h1-3H,(H2,16,17,18)
InChIKeyFLMVPRYCYKPJMF-UHFFFAOYSA-N
XLogP2.87
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954798
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
3-oxo-1,2-benzothiazole-6-carbonitrile
CID 23128614

Frequently Asked Questions

What is the IUPAC name of [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (CID 168955204) is [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is N#Cc1ccc2c(C#N)c(C(F)(F)P(=O)(O)O)sc2c1.
What is the InChIKey of [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The InChIKey is FLMVPRYCYKPJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2N2O3PS/c12-11(13,19(16,17)18)10-8(5-15)7-2-1-6(4-14)3-9(7)20-10/h1-3H,(H2,16,17,18).
What are the key properties of [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid has a molecular weight of 314.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).