5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran

C16H9F6IO — CID 90390724

IUPAC5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran
SMILESFC(F)(F)c1cccc(C2(C(F)(F)F)Cc3cc(I)ccc3O2)c1
InChIInChI=1S/C16H9F6IO/c17-15(18,19)11-3-1-2-10(7-11)14(16(20,21)22)8-9-6-12(23)4-5-13(9)24-14/h1-7H,8H2
InChIKeyPYSHKIJXDCPPAE-UHFFFAOYSA-N
MW458.14 g/mol
LogP5.70
Rot. Bonds1

About 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran

5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran (PubChem CID 90390724) has the molecular formula C16H9F6IO and a molecular weight of 458.14 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran
PubChem CID90390724
Molecular FormulaC16H9F6IO
Molecular Weight458.14 g/mol
Exact Mass457.96
IUPAC Name5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran
SMILESFC(F)(F)c1cccc(C2(C(F)(F)F)Cc3cc(I)ccc3O2)c1
InChIInChI=1S/C16H9F6IO/c17-15(18,19)11-3-1-2-10(7-11)14(16(20,21)22)8-9-6-12(23)4-5-13(9)24-14/h1-7H,8H2
InChIKeyPYSHKIJXDCPPAE-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.14
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran?
The IUPAC name of 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran (CID 90390724) is 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran.
What is the SMILES notation for 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran?
The canonical SMILES for 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran is FC(F)(F)c1cccc(C2(C(F)(F)F)Cc3cc(I)ccc3O2)c1.
What is the InChIKey of 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran?
The InChIKey is PYSHKIJXDCPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6IO/c17-15(18,19)11-3-1-2-10(7-11)14(16(20,21)22)8-9-6-12(23)4-5-13(9)24-14/h1-7H,8H2.
What are the key properties of 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran?
5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran has a molecular weight of 458.14 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran is sourced from PubChem (CID 90390724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).