2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene

C14H7F6NO3S — CID 2800893

IUPAC2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H7F6NO3S/c15-13(16,17)8-1-6-12(11(7-8)21(22)23)24-9-2-4-10(5-3-9)25-14(18,19)20/h1-7H
InChIKeyMIYROMAFRWPENM-UHFFFAOYSA-N
MW383.27 g/mol
LogP6.02
Rot. Bonds4

About 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene

2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene (PubChem CID 2800893) has the molecular formula C14H7F6NO3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene
PubChem CID2800893
Molecular FormulaC14H7F6NO3S
Molecular Weight383.27 g/mol
Exact Mass383.01
IUPAC Name2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H7F6NO3S/c15-13(16,17)8-1-6-12(11(7-8)21(22)23)24-9-2-4-10(5-3-9)25-14(18,19)20/h1-7H
InChIKeyMIYROMAFRWPENM-UHFFFAOYSA-N
XLogP6.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Fluorodifen
CID 27295
2-Nitro-4-trifluoromethylanisole
CID 96748
2-Nitrophenyl P-tolyl ether
CID 3377310
1-(4-Methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2775271
1,3-Dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene
CID 4517006
2-Nitro-1-phenoxy-4-(trifluoromethyl)benzene
CID 245942
2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene
CID 13685584
4-Methyl-1-(4-methylphenoxy)-2-nitrobenzene
CID 361284
1,3-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene
CID 2799039
Cyto1B9
CID 2799040
4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride
CID 2775523
2-(4-Methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2799044

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene?
The IUPAC name of 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene (CID 2800893) is 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene?
The InChIKey is MIYROMAFRWPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO3S/c15-13(16,17)8-1-6-12(11(7-8)21(22)23)24-9-2-4-10(5-3-9)25-14(18,19)20/h1-7H.
What are the key properties of 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene?
2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene has a molecular weight of 383.27 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene is sourced from PubChem (CID 2800893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).