1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole

C18H13F3IN — CID 139187247

IUPAC1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole
SMILESFC(F)(F)c1cn(Cc2ccccc2)c(-c2ccccc2)c1I
InChIInChI=1S/C18H13F3IN/c19-18(20,21)15-12-23(11-13-7-3-1-4-8-13)17(16(15)22)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQLNKMSHLCUYXKX-UHFFFAOYSA-N
MW427.21 g/mol
LogP5.83
Rot. Bonds3

About 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole

1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole (PubChem CID 139187247) has the molecular formula C18H13F3IN and a molecular weight of 427.21 g/mol. Its IUPAC name is 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole
PubChem CID139187247
Molecular FormulaC18H13F3IN
Molecular Weight427.21 g/mol
Exact Mass427.00
IUPAC Name1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole
SMILESFC(F)(F)c1cn(Cc2ccccc2)c(-c2ccccc2)c1I
InChIInChI=1S/C18H13F3IN/c19-18(20,21)15-12-23(11-13-7-3-1-4-8-13)17(16(15)22)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQLNKMSHLCUYXKX-UHFFFAOYSA-N
XLogP5.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 55.83
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 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole?
The IUPAC name of 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole (CID 139187247) is 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole.
What is the SMILES notation for 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole?
The canonical SMILES for 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole is FC(F)(F)c1cn(Cc2ccccc2)c(-c2ccccc2)c1I.
What is the InChIKey of 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole?
The InChIKey is QLNKMSHLCUYXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3IN/c19-18(20,21)15-12-23(11-13-7-3-1-4-8-13)17(16(15)22)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole?
1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole has a molecular weight of 427.21 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)pyrrole is sourced from PubChem (CID 139187247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).