1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde

C15H13F2NO2S — CID 805185

IUPAC1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1-c1cccc(SC(F)F)c1
InChIInChI=1S/C15H13F2NO2S/c1-9-13(7-19)14(8-20)10(2)18(9)11-4-3-5-12(6-11)21-15(16)17/h3-8,15H,1-2H3
InChIKeyGURLZUSLPAXQAA-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.03
Rot. Bonds5

About 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde

1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde (PubChem CID 805185) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde
PubChem CID805185
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1-c1cccc(SC(F)F)c1
InChIInChI=1S/C15H13F2NO2S/c1-9-13(7-19)14(8-20)10(2)18(9)11-4-3-5-12(6-11)21-15(16)17/h3-8,15H,1-2H3
InChIKeyGURLZUSLPAXQAA-UHFFFAOYSA-N
XLogP4.03
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
2,5-Dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 2123826
1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880102
2,5-dimethyl-1-phenyl-1H-pyrrole-3,4-dicarbaldehyde
CID 677605
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 951687
2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde
CID 16228491
1-(2,4-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 16228177
2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 622376
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarbaldehyde
CID 45600802
2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 2781522
2,5-dimethyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carbaldehyde
CID 17621010
2-Ethyl-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
CID 142674650

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde (CID 805185) is 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde is Cc1c(C=O)c(C=O)c(C)n1-c1cccc(SC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The InChIKey is GURLZUSLPAXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-9-13(7-19)14(8-20)10(2)18(9)11-4-3-5-12(6-11)21-15(16)17/h3-8,15H,1-2H3.
What are the key properties of 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde has a molecular weight of 309.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)phenyl]-2,5-dimethylpyrrole-3,4-dicarbaldehyde is sourced from PubChem (CID 805185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).