1-(3-chloro-2-methylpentyl)-4-iodobenzene

C12H16ClI — CID 65477351

IUPAC1-(3-chloro-2-methylpentyl)-4-iodobenzene
SMILESCCC(Cl)C(C)Cc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-3-12(13)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyKXYNIKTXTRKWFD-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.49
Rot. Bonds4

About 1-(3-chloro-2-methylpentyl)-4-iodobenzene

1-(3-chloro-2-methylpentyl)-4-iodobenzene (PubChem CID 65477351) has the molecular formula C12H16ClI and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpentyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpentyl)-4-iodobenzene
PubChem CID65477351
Molecular FormulaC12H16ClI
Molecular Weight322.62 g/mol
Exact Mass322.00
IUPAC Name1-(3-chloro-2-methylpentyl)-4-iodobenzene
SMILESCCC(Cl)C(C)Cc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-3-12(13)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyKXYNIKTXTRKWFD-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.49
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-(3-chloro-2-methylpentyl)-4-ethylbenzene
CID 63560501
1-(3-chloro-2-methylpentyl)-4-fluorobenzene
CID 63559740
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
1-(4-iodophenyl)-2-methyl-N-propylpentan-3-amine
CID 65476823
1-(3-chloro-4-methylpentyl)-4-iodobenzene
CID 65478133
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
2-[(4-iodophenyl)methyl]-N-methylbutan-1-amine
CID 65490309
1-(4-iodophenyl)-N,N-dimethoxypropan-2-amine;hydrochloride
CID 90010871
[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
CID 6919054
(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
CID 6603875
1-(4-iodophenyl)-3-methoxypentan-2-ol
CID 116710944

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpentyl)-4-iodobenzene?
The IUPAC name of 1-(3-chloro-2-methylpentyl)-4-iodobenzene (CID 65477351) is 1-(3-chloro-2-methylpentyl)-4-iodobenzene.
What is the SMILES notation for 1-(3-chloro-2-methylpentyl)-4-iodobenzene?
The canonical SMILES for 1-(3-chloro-2-methylpentyl)-4-iodobenzene is CCC(Cl)C(C)Cc1ccc(I)cc1.
What is the InChIKey of 1-(3-chloro-2-methylpentyl)-4-iodobenzene?
The InChIKey is KXYNIKTXTRKWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClI/c1-3-12(13)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylpentyl)-4-iodobenzene?
1-(3-chloro-2-methylpentyl)-4-iodobenzene has a molecular weight of 322.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpentyl)-4-iodobenzene is sourced from PubChem (CID 65477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).