1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene

C15H21Cl3 — CID 79453577

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
SMILESCC(C)(C)CCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C15H21Cl3/c1-14(2,3)8-9-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeySFGDGIHYXALBIM-UHFFFAOYSA-N
MW307.69 g/mol
LogP5.88
Rot. Bonds5

About 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene

1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene (PubChem CID 79453577) has the molecular formula C15H21Cl3 and a molecular weight of 307.69 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
PubChem CID79453577
Molecular FormulaC15H21Cl3
Molecular Weight307.69 g/mol
Exact Mass306.07
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
SMILESCC(C)(C)CCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C15H21Cl3/c1-14(2,3)8-9-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeySFGDGIHYXALBIM-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.69
LogP ≤ 55.88
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-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453768
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
CID 79452898
1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
CID 103985311
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-4-methylbenzene
CID 106870780
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067
2,4-dichloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]benzene
CID 79444471
5-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525324
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
2-(2-chlorophenyl)propan-2-ol
CID 12759846

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene (CID 79453577) is 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene is CC(C)(C)CCC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The InChIKey is SFGDGIHYXALBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3/c1-14(2,3)8-9-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene has a molecular weight of 307.69 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene is sourced from PubChem (CID 79453577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).