[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid

C17H15BF6O2S2 — CID 11133962

IUPAC[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid
SMILESCc1csc(C)c1C1=C(c2c(C)sc(B(O)O)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H15BF6O2S2/c1-6-5-27-8(3)10(6)12-13(16(21,22)17(23,24)15(12,19)20)11-7(2)14(18(25)26)28-9(11)4/h5,25-26H,1-4H3
InChIKeyNXDNAYSUXFBZJD-UHFFFAOYSA-N
MW440.24 g/mol
LogP4.55
Rot. Bonds3

About [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid

[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid (PubChem CID 11133962) has the molecular formula C17H15BF6O2S2 and a molecular weight of 440.24 g/mol. Its IUPAC name is [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid
PubChem CID11133962
Molecular FormulaC17H15BF6O2S2
Molecular Weight440.24 g/mol
Exact Mass440.05
IUPAC Name[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid
SMILESCc1csc(C)c1C1=C(c2c(C)sc(B(O)O)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H15BF6O2S2/c1-6-5-27-8(3)10(6)12-13(16(21,22)17(23,24)15(12,19)20)11-7(2)14(18(25)26)28-9(11)4/h5,25-26H,1-4H3
InChIKeyNXDNAYSUXFBZJD-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid?
The IUPAC name of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid (CID 11133962) is [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid.
What is the SMILES notation for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid?
The canonical SMILES for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid is Cc1csc(C)c1C1=C(c2c(C)sc(B(O)O)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid?
The InChIKey is NXDNAYSUXFBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BF6O2S2/c1-6-5-27-8(3)10(6)12-13(16(21,22)17(23,24)15(12,19)20)11-7(2)14(18(25)26)28-9(11)4/h5,25-26H,1-4H3.
What are the key properties of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid?
[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid has a molecular weight of 440.24 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid is sourced from PubChem (CID 11133962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).