1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol

C12H8ClF3INO2 — CID 54257659

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
SMILESOc1cc(CI)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3INO2/c13-8-2-1-7(12(14,15)16)4-9(8)18-10(19)3-6(5-17)11(18)20/h1-4,19-20H,5H2
InChIKeyRBFNZOFMKMHVEY-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.50
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol (PubChem CID 54257659) has the molecular formula C12H8ClF3INO2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
PubChem CID54257659
Molecular FormulaC12H8ClF3INO2
Molecular Weight417.55 g/mol
Exact Mass416.92
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
SMILESOc1cc(CI)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3INO2/c13-8-2-1-7(12(14,15)16)4-9(8)18-10(19)3-6(5-17)11(18)20/h1-4,19-20H,5H2
InChIKeyRBFNZOFMKMHVEY-UHFFFAOYSA-N
XLogP4.50
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol (CID 54257659) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol is Oc1cc(CI)c(O)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The InChIKey is RBFNZOFMKMHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3INO2/c13-8-2-1-7(12(14,15)16)4-9(8)18-10(19)3-6(5-17)11(18)20/h1-4,19-20H,5H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol has a molecular weight of 417.55 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(iodomethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54257659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).