3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde

C15H7F3OS2 — CID 102223725

IUPAC3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde
SMILESO=Cc1c(-c2cccs2)c(F)c(F)c(F)c1-c1cccs1
InChIInChI=1S/C15H7F3OS2/c16-13-11(9-3-1-5-20-9)8(7-19)12(14(17)15(13)18)10-4-2-6-21-10/h1-7H
InChIKeyVVBUYHZTSFGVSZ-UHFFFAOYSA-N
MW324.35 g/mol
LogP5.37
Rot. Bonds3

About 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde

3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde (PubChem CID 102223725) has the molecular formula C15H7F3OS2 and a molecular weight of 324.35 g/mol. Its IUPAC name is 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde.

Molecular Properties

Compound Name3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde
PubChem CID102223725
Molecular FormulaC15H7F3OS2
Molecular Weight324.35 g/mol
Exact Mass323.99
IUPAC Name3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde
SMILESO=Cc1c(-c2cccs2)c(F)c(F)c(F)c1-c1cccs1
InChIInChI=1S/C15H7F3OS2/c16-13-11(9-3-1-5-20-9)8(7-19)12(14(17)15(13)18)10-4-2-6-21-10/h1-7H
InChIKeyVVBUYHZTSFGVSZ-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde?
The IUPAC name of 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde (CID 102223725) is 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde.
What is the SMILES notation for 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde?
The canonical SMILES for 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde is O=Cc1c(-c2cccs2)c(F)c(F)c(F)c1-c1cccs1.
What is the InChIKey of 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde?
The InChIKey is VVBUYHZTSFGVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3OS2/c16-13-11(9-3-1-5-20-9)8(7-19)12(14(17)15(13)18)10-4-2-6-21-10/h1-7H.
What are the key properties of 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde?
3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde has a molecular weight of 324.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2,6-dithiophen-2-ylbenzaldehyde is sourced from PubChem (CID 102223725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).