6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran

C15H7Cl3F3NO3 — CID 90390543

IUPAC6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
SMILESO=[N+]([O-])c1cc2c(cc1Cl)OC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)C2
InChIInChI=1S/C15H7Cl3F3NO3/c16-9-2-8(3-10(17)4-9)14(15(19,20)21)6-7-1-12(22(23)24)11(18)5-13(7)25-14/h1-5H,6H2
InChIKeyCYBJJJUPBDHXEK-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.95
Rot. Bonds2

About 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran

6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran (PubChem CID 90390543) has the molecular formula C15H7Cl3F3NO3 and a molecular weight of 412.58 g/mol. Its IUPAC name is 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran.

Molecular Properties

Compound Name6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
PubChem CID90390543
Molecular FormulaC15H7Cl3F3NO3
Molecular Weight412.58 g/mol
Exact Mass410.94
IUPAC Name6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
SMILESO=[N+]([O-])c1cc2c(cc1Cl)OC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)C2
InChIInChI=1S/C15H7Cl3F3NO3/c16-9-2-8(3-10(17)4-9)14(15(19,20)21)6-7-1-12(22(23)24)11(18)5-13(7)25-14/h1-5H,6H2
InChIKeyCYBJJJUPBDHXEK-UHFFFAOYSA-N
XLogP5.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.95
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 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The IUPAC name of 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran (CID 90390543) is 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran.
What is the SMILES notation for 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The canonical SMILES for 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran is O=[N+]([O-])c1cc2c(cc1Cl)OC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)C2.
What is the InChIKey of 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The InChIKey is CYBJJJUPBDHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3F3NO3/c16-9-2-8(3-10(17)4-9)14(15(19,20)21)6-7-1-12(22(23)24)11(18)5-13(7)25-14/h1-5H,6H2.
What are the key properties of 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran has a molecular weight of 412.58 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran is sourced from PubChem (CID 90390543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).