1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene

C16H22ClI — CID 65476334

IUPAC1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
SMILESCCCC1CCC(Cl)C(Cc2ccc(I)cc2)C1
InChIInChI=1S/C16H22ClI/c1-2-3-12-6-9-16(17)14(10-12)11-13-4-7-15(18)8-5-13/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3
InChIKeyUJYDHUASUUNOKJ-UHFFFAOYSA-N
MW376.71 g/mol
LogP5.66
Rot. Bonds4

About 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene

1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene (PubChem CID 65476334) has the molecular formula C16H22ClI and a molecular weight of 376.71 g/mol. Its IUPAC name is 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
PubChem CID65476334
Molecular FormulaC16H22ClI
Molecular Weight376.71 g/mol
Exact Mass376.05
IUPAC Name1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
SMILESCCCC1CCC(Cl)C(Cc2ccc(I)cc2)C1
InChIInChI=1S/C16H22ClI/c1-2-3-12-6-9-16(17)14(10-12)11-13-4-7-15(18)8-5-13/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3
InChIKeyUJYDHUASUUNOKJ-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 63461866
5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole
CID 112643835
4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
CID 114857916
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
1-chloro-3-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 63461867
2-[(4-fluorophenyl)methyl]-N-methyl-4-propylcyclohexan-1-amine
CID 63401168
1-[(2-chloro-5-ethylcyclohexyl)methyl]-3-fluorobenzene
CID 63461163
1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
CID 79709081
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194
1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63460957
2-benzyl-N-methyl-4-propylcyclohexan-1-amine
CID 63403724
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene?
The IUPAC name of 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene (CID 65476334) is 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene.
What is the SMILES notation for 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene?
The canonical SMILES for 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene is CCCC1CCC(Cl)C(Cc2ccc(I)cc2)C1.
What is the InChIKey of 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene?
The InChIKey is UJYDHUASUUNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClI/c1-2-3-12-6-9-16(17)14(10-12)11-13-4-7-15(18)8-5-13/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3.
What are the key properties of 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene?
1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene has a molecular weight of 376.71 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene is sourced from PubChem (CID 65476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).