1-tert-butyl-4-(2-iodophenyl)benzene

C16H17I — CID 22914033

IUPAC1-tert-butyl-4-(2-iodophenyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C16H17I/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11H,1-3H3
InChIKeyHAYFFTYNMIGSMC-UHFFFAOYSA-N
MW336.22 g/mol
LogP5.26
Rot. Bonds1

About 1-tert-butyl-4-(2-iodophenyl)benzene

1-tert-butyl-4-(2-iodophenyl)benzene (PubChem CID 22914033) has the molecular formula C16H17I and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-iodophenyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-iodophenyl)benzene
PubChem CID22914033
Molecular FormulaC16H17I
Molecular Weight336.22 g/mol
Exact Mass336.04
IUPAC Name1-tert-butyl-4-(2-iodophenyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C16H17I/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11H,1-3H3
InChIKeyHAYFFTYNMIGSMC-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-tert-butyl-4-(2-iodophenyl)benzene?
The IUPAC name of 1-tert-butyl-4-(2-iodophenyl)benzene (CID 22914033) is 1-tert-butyl-4-(2-iodophenyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2-iodophenyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(2-iodophenyl)benzene is CC(C)(C)c1ccc(-c2ccccc2I)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-iodophenyl)benzene?
The InChIKey is HAYFFTYNMIGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-iodophenyl)benzene?
1-tert-butyl-4-(2-iodophenyl)benzene has a molecular weight of 336.22 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-iodophenyl)benzene is sourced from PubChem (CID 22914033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).