1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene

C13H17Cl3 — CID 79453495

IUPAC1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
SMILESCCCCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C13H17Cl3/c1-2-3-7-13(9-14,10-15)11-5-4-6-12(16)8-11/h4-6,8H,2-3,7,9-10H2,1H3
InChIKeyOXVJNUAZLIUMPO-UHFFFAOYSA-N
MW279.64 g/mol
LogP5.25
Rot. Bonds6

About 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene

1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene (PubChem CID 79453495) has the molecular formula C13H17Cl3 and a molecular weight of 279.64 g/mol. Its IUPAC name is 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
PubChem CID79453495
Molecular FormulaC13H17Cl3
Molecular Weight279.64 g/mol
Exact Mass278.04
IUPAC Name1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
SMILESCCCCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C13H17Cl3/c1-2-3-7-13(9-14,10-15)11-5-4-6-12(16)8-11/h4-6,8H,2-3,7,9-10H2,1H3
InChIKeyOXVJNUAZLIUMPO-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.64
LogP ≤ 55.25
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

1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
3-(3-chlorophenyl)-3-ethylpentan-1-amine
CID 83823434
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
CID 79453243
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol
CID 113474741
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
CID 114532828
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene?
The IUPAC name of 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene (CID 79453495) is 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene.
What is the SMILES notation for 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene?
The canonical SMILES for 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene is CCCCC(CCl)(CCl)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene?
The InChIKey is OXVJNUAZLIUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3/c1-2-3-7-13(9-14,10-15)11-5-4-6-12(16)8-11/h4-6,8H,2-3,7,9-10H2,1H3.
What are the key properties of 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene?
1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene has a molecular weight of 279.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene is sourced from PubChem (CID 79453495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).