4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C20H12F6O2S — CID 102455433

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1oc2ccccc2c1C1=C(c2cc(C=O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C20H12F6O2S/c1-9-15(12-5-3-4-6-14(12)28-9)17-16(13-7-11(8-27)29-10(13)2)18(21,22)20(25,26)19(17,23)24/h3-8H,1-2H3
InChIKeyYWQLFJKVUJPLER-UHFFFAOYSA-N
MW430.37 g/mol
LogP6.75
Rot. Bonds3

About 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 102455433) has the molecular formula C20H12F6O2S and a molecular weight of 430.37 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID102455433
Molecular FormulaC20H12F6O2S
Molecular Weight430.37 g/mol
Exact Mass430.05
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1oc2ccccc2c1C1=C(c2cc(C=O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C20H12F6O2S/c1-9-15(12-5-3-4-6-14(12)28-9)17-16(13-7-11(8-27)29-10(13)2)18(21,22)20(25,26)19(17,23)24/h3-8H,1-2H3
InChIKeyYWQLFJKVUJPLER-UHFFFAOYSA-N
XLogP6.75
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
CID 10553732
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
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 11029256
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
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-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
CID 102089406
5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole
CID 170941031
4-methyl-2-(2-methyl-1-benzofuran-3-yl)phenol
CID 174914291
2,3-dimethyl-1-benzofuran;ethane
CID 142047308
3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
CID 177413709

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 102455433) is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1oc2ccccc2c1C1=C(c2cc(C=O)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is YWQLFJKVUJPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O2S/c1-9-15(12-5-3-4-6-14(12)28-9)17-16(13-7-11(8-27)29-10(13)2)18(21,22)20(25,26)19(17,23)24/h3-8H,1-2H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 430.37 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 102455433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).