1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene

C15H11F4NO2S — CID 169034305

IUPAC1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(-c2ccc([N+](=O)[O-])cc2)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F4NO2S/c1-9-6-13(16)12(7-14(9)23-8-15(17,18)19)10-2-4-11(5-3-10)20(21)22/h2-7H,8H2,1H3
InChIKeyAETILNPIVYLHDG-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.36
Rot. Bonds4

About 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene

1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 169034305) has the molecular formula C15H11F4NO2S and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID169034305
Molecular FormulaC15H11F4NO2S
Molecular Weight345.32 g/mol
Exact Mass345.04
IUPAC Name1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(-c2ccc([N+](=O)[O-])cc2)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F4NO2S/c1-9-6-13(16)12(7-14(9)23-8-15(17,18)19)10-2-4-11(5-3-10)20(21)22/h2-7H,8H2,1H3
InChIKeyAETILNPIVYLHDG-UHFFFAOYSA-N
XLogP5.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 169034305) is 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1cc(F)c(-c2ccc([N+](=O)[O-])cc2)cc1SCC(F)(F)F.
What is the InChIKey of 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is AETILNPIVYLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2S/c1-9-6-13(16)12(7-14(9)23-8-15(17,18)19)10-2-4-11(5-3-10)20(21)22/h2-7H,8H2,1H3.
What are the key properties of 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene?
1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 345.32 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 169034305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).