1,3-ditert-butyl-2-chloro-5-iodobenzene

C14H20ClI — CID 12858527

IUPAC1,3-ditert-butyl-2-chloro-5-iodobenzene
SMILESCC(C)(C)c1cc(I)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C14H20ClI/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8H,1-6H3
InChIKeyJVFCDHGMBOJWHD-UHFFFAOYSA-N
MW350.67 g/mol
LogP5.54
Rot. Bonds

About 1,3-ditert-butyl-2-chloro-5-iodobenzene

1,3-ditert-butyl-2-chloro-5-iodobenzene (PubChem CID 12858527) has the molecular formula C14H20ClI and a molecular weight of 350.67 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-chloro-5-iodobenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-chloro-5-iodobenzene
PubChem CID12858527
Molecular FormulaC14H20ClI
Molecular Weight350.67 g/mol
Exact Mass350.03
IUPAC Name1,3-ditert-butyl-2-chloro-5-iodobenzene
SMILESCC(C)(C)c1cc(I)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C14H20ClI/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8H,1-6H3
InChIKeyJVFCDHGMBOJWHD-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-ditert-butyl-2-fluoro-5-iodobenzene
CID 90150782
1-tert-butyl-3,5-diiodo-2-methylbenzene
CID 146354374
1-tert-butyl-2,3-dichloro-5-methoxybenzene
CID 121288639
1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
CID 163882850
1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
CID 58837040
1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
CID 170078691
(3-tert-butyl-2-chloro-5-methylphenyl)methanol
CID 170078699
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
6-bromo-4-tert-butyl-3-chloro-2-fluorophenol
CID 169256345
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
2-tert-butyl-4,5-dichlorobenzoyl iodide
CID 167016314

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-chloro-5-iodobenzene?
The IUPAC name of 1,3-ditert-butyl-2-chloro-5-iodobenzene (CID 12858527) is 1,3-ditert-butyl-2-chloro-5-iodobenzene.
What is the SMILES notation for 1,3-ditert-butyl-2-chloro-5-iodobenzene?
The canonical SMILES for 1,3-ditert-butyl-2-chloro-5-iodobenzene is CC(C)(C)c1cc(I)cc(C(C)(C)C)c1Cl.
What is the InChIKey of 1,3-ditert-butyl-2-chloro-5-iodobenzene?
The InChIKey is JVFCDHGMBOJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClI/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,3-ditert-butyl-2-chloro-5-iodobenzene?
1,3-ditert-butyl-2-chloro-5-iodobenzene has a molecular weight of 350.67 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-chloro-5-iodobenzene is sourced from PubChem (CID 12858527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).