2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde

C14H12F4N2OS — CID 130332411

IUPAC2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde
SMILESCc1cc(F)c(-c2ncc(C=O)n2C)cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N2OS/c1-8-3-11(15)10(4-12(8)22-7-14(16,17)18)13-19-5-9(6-21)20(13)2/h3-6H,7H2,1-2H3
InChIKeyGRRYDZUYJPEXED-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde (PubChem CID 130332411) has the molecular formula C14H12F4N2OS and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde
PubChem CID130332411
Molecular FormulaC14H12F4N2OS
Molecular Weight332.32 g/mol
Exact Mass332.06
IUPAC Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde
SMILESCc1cc(F)c(-c2ncc(C=O)n2C)cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N2OS/c1-8-3-11(15)10(4-12(8)22-7-14(16,17)18)13-19-5-9(6-21)20(13)2/h3-6H,7H2,1-2H3
InChIKeyGRRYDZUYJPEXED-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde?
The IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde (CID 130332411) is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde is Cc1cc(F)c(-c2ncc(C=O)n2C)cc1SCC(F)(F)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde?
The InChIKey is GRRYDZUYJPEXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2OS/c1-8-3-11(15)10(4-12(8)22-7-14(16,17)18)13-19-5-9(6-21)20(13)2/h3-6H,7H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde?
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde has a molecular weight of 332.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 130332411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).