1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene

C13H16Cl4 — CID 107310887

IUPAC1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
SMILESCCCC(CCl)(CCl)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl4/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(16)12(10)17/h3-5H,2,6-9H2,1H3
InChIKeyYJODGZFORZRFIE-UHFFFAOYSA-N
MW314.08 g/mol
LogP5.80
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene

1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene (PubChem CID 107310887) has the molecular formula C13H16Cl4 and a molecular weight of 314.08 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
PubChem CID107310887
Molecular FormulaC13H16Cl4
Molecular Weight314.08 g/mol
Exact Mass312.00
IUPAC Name1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
SMILESCCCC(CCl)(CCl)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl4/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(16)12(10)17/h3-5H,2,6-9H2,1H3
InChIKeyYJODGZFORZRFIE-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.08
LogP ≤ 55.80
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-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
3-[(2,3-dichlorophenyl)methyl]-2,4-dimethylpentan-3-ol
CID 112743445
N-[2-[(2,3-dichlorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 107309723
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
CID 79453631
(2,3-dichlorophenyl)methylazanium
CID 6951258
1-(2,3-dichlorophenyl)-2,3-dimethylpentan-2-amine
CID 107307745
1-(2,3-dichlorophenyl)-2-(methoxymethyl)butan-2-amine
CID 107307759
1-(2,3-dichlorophenyl)-2-phenylpropan-2-amine
CID 107307722
1-(2,3-dichlorophenyl)hexane-2,3-diol
CID 107308307
1,2-dichloro-3-(2,2-dichloro-2-phenylethyl)benzene
CID 99118733
1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
CID 107310802

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene (CID 107310887) is 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene is CCCC(CCl)(CCl)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene?
The InChIKey is YJODGZFORZRFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl4/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(16)12(10)17/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene?
1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene has a molecular weight of 314.08 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene is sourced from PubChem (CID 107310887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).