4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

C25H17F6NOS — CID 102583654

IUPAC4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCCc1oc2ccccc2c1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F6NOS/c1-3-17-20(15-6-4-5-7-18(15)33-17)22-21(23(26,27)25(30,31)24(22,28)29)16-12-19(34-13(16)2)14-8-10-32-11-9-14/h4-12H,3H2,1-2H3
InChIKeyLODADTABUISHFL-UHFFFAOYSA-N
MW493.47 g/mol
LogP8.26
Rot. Bonds4

About 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 102583654) has the molecular formula C25H17F6NOS and a molecular weight of 493.47 g/mol. Its IUPAC name is 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
PubChem CID102583654
Molecular FormulaC25H17F6NOS
Molecular Weight493.47 g/mol
Exact Mass493.09
IUPAC Name4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCCc1oc2ccccc2c1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F6NOS/c1-3-17-20(15-6-4-5-7-18(15)33-17)22-21(23(26,27)25(30,31)24(22,28)29)16-12-19(34-13(16)2)14-8-10-32-11-9-14/h4-12H,3H2,1-2H3
InChIKeyLODADTABUISHFL-UHFFFAOYSA-N
XLogP8.26
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol
CID 139246227
4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
CID 102455433
2,5-diethynyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophene
CID 102497315
3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102577266
[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
CID 151297106
2-methyl-5-phenyl-3-(4,4,5,5-tetrafluoro-2-methylcyclopenten-1-yl)thiophene
CID 143334929
benzene;bis(3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene)
CID 139145885
2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
CID 102200911
6-ethyl-11-phenylindeno[1,2-c]chromene
CID 135026669
2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
CID 11017310
4-(2-ethyl-1-benzofuran-3-yl)-3-methylaniline
CID 62956805
3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene
CID 102354487

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The IUPAC name of 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 102583654) is 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.
What is the SMILES notation for 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The canonical SMILES for 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is CCc1oc2ccccc2c1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The InChIKey is LODADTABUISHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NOS/c1-3-17-20(15-6-4-5-7-18(15)33-17)22-21(23(26,27)25(30,31)24(22,28)29)16-12-19(34-13(16)2)14-8-10-32-11-9-14/h4-12H,3H2,1-2H3.
What are the key properties of 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 493.47 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 102583654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).