1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene

C13H18Cl2 — CID 107893267

IUPAC1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
SMILESCCCC(C)C(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2/c1-3-4-10(2)13(9-14)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyCSHKCKNYQDJZDM-UHFFFAOYSA-N
MW245.19 g/mol
LogP5.10
Rot. Bonds5

About 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene

1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene (PubChem CID 107893267) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
PubChem CID107893267
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
SMILESCCCC(C)C(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2/c1-3-4-10(2)13(9-14)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyCSHKCKNYQDJZDM-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.19
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-bromo-2-propylpentyl)-4-chlorobenzene
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1-(4-chlorophenyl)butane-1-thiol
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1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
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CID 83051446
3-(4-chlorophenyl)-N-ethylheptan-4-amine
CID 83051946
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
1-chloro-2-(4-chlorophenyl)hexan-1-amine
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1-(4-chlorophenyl)pentane-1,2-diol
CID 103454768
N-[1-(4-chlorophenyl)-2-methylpropyl]heptan-4-amine
CID 43687596

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene (CID 107893267) is 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene is CCCC(C)C(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene?
The InChIKey is CSHKCKNYQDJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-3-4-10(2)13(9-14)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene?
1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene has a molecular weight of 245.19 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene is sourced from PubChem (CID 107893267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).