4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C19H14F6O3S2 — CID 102212066

IUPAC4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C3OCCO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6O3S2/c1-8-11(5-10(7-26)29-8)14-15(18(22,23)19(24,25)17(14,20)21)12-6-13(30-9(12)2)16-27-3-4-28-16/h5-7,16H,3-4H2,1-2H3
InChIKeyIBBUXLSVZPPXFS-UHFFFAOYSA-N
MW468.44 g/mol
LogP6.11
Rot. Bonds4

About 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 102212066) has the molecular formula C19H14F6O3S2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID102212066
Molecular FormulaC19H14F6O3S2
Molecular Weight468.44 g/mol
Exact Mass468.03
IUPAC Name4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C3OCCO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6O3S2/c1-8-11(5-10(7-26)29-8)14-15(18(22,23)19(24,25)17(14,20)21)12-6-13(30-9(12)2)16-27-3-4-28-16/h5-7,16H,3-4H2,1-2H3
InChIKeyIBBUXLSVZPPXFS-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 102212066) is 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1C1=C(c2cc(C3OCCO3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is IBBUXLSVZPPXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O3S2/c1-8-11(5-10(7-26)29-8)14-15(18(22,23)19(24,25)17(14,20)21)12-6-13(30-9(12)2)16-27-3-4-28-16/h5-7,16H,3-4H2,1-2H3.
What are the key properties of 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 468.44 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 102212066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).