3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde

C17H10F6OS — CID 59420013

IUPAC3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde
SMILESCc1sc(-c2ccccc2)cc1C1=C(C=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6OS/c1-9-11(7-13(25-9)10-5-3-2-4-6-10)14-12(8-24)15(18,19)17(22,23)16(14,20)21/h2-8H,1H3
InChIKeyLLYVXLINTOFQGJ-UHFFFAOYSA-N
MW376.32 g/mol
LogP5.60
Rot. Bonds3

About 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde

3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde (PubChem CID 59420013) has the molecular formula C17H10F6OS and a molecular weight of 376.32 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde
PubChem CID59420013
Molecular FormulaC17H10F6OS
Molecular Weight376.32 g/mol
Exact Mass376.04
IUPAC Name3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde
SMILESCc1sc(-c2ccccc2)cc1C1=C(C=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6OS/c1-9-11(7-13(25-9)10-5-3-2-4-6-10)14-12(8-24)15(18,19)17(22,23)16(14,20)21/h2-8H,1H3
InChIKeyLLYVXLINTOFQGJ-UHFFFAOYSA-N
XLogP5.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde?
The IUPAC name of 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde (CID 59420013) is 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde?
The canonical SMILES for 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde is Cc1sc(-c2ccccc2)cc1C1=C(C=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde?
The InChIKey is LLYVXLINTOFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6OS/c1-9-11(7-13(25-9)10-5-3-2-4-6-10)14-12(8-24)15(18,19)17(22,23)16(14,20)21/h2-8H,1H3.
What are the key properties of 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde?
3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde has a molecular weight of 376.32 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 59420013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).