5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene

C17H10F3NO2S — CID 100950759

IUPAC5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)16-14(11-4-2-1-3-5-11)10-15(24-16)12-6-8-13(9-7-12)21(22)23/h1-10H
InChIKeyUOVWYWKFWOIBGL-UHFFFAOYSA-N
MW349.33 g/mol
LogP6.01
Rot. Bonds3

About 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene

5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene (PubChem CID 100950759) has the molecular formula C17H10F3NO2S and a molecular weight of 349.33 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene
PubChem CID100950759
Molecular FormulaC17H10F3NO2S
Molecular Weight349.33 g/mol
Exact Mass349.04
IUPAC Name5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)16-14(11-4-2-1-3-5-11)10-15(24-16)12-6-8-13(9-7-12)21(22)23/h1-10H
InChIKeyUOVWYWKFWOIBGL-UHFFFAOYSA-N
XLogP6.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 56.01
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 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The IUPAC name of 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene (CID 100950759) is 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene.
What is the SMILES notation for 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The canonical SMILES for 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene is O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The InChIKey is UOVWYWKFWOIBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2S/c18-17(19,20)16-14(11-4-2-1-3-5-11)10-15(24-16)12-6-8-13(9-7-12)21(22)23/h1-10H.
What are the key properties of 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene?
5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene has a molecular weight of 349.33 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene is sourced from PubChem (CID 100950759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).