1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene

C13H17Cl3 — CID 107309498

IUPAC1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene
SMILESCC(C)C(Cc1cccc(Cl)c1Cl)C(C)Cl
InChIInChI=1S/C13H17Cl3/c1-8(2)11(9(3)14)7-10-5-4-6-12(15)13(10)16/h4-6,8-9,11H,7H2,1-3H3
InChIKeyFOBROAYFEFBKTQ-UHFFFAOYSA-N
MW279.64 g/mol
LogP5.44
Rot. Bonds4

About 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene

1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene (PubChem CID 107309498) has the molecular formula C13H17Cl3 and a molecular weight of 279.64 g/mol. Its IUPAC name is 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene
PubChem CID107309498
Molecular FormulaC13H17Cl3
Molecular Weight279.64 g/mol
Exact Mass278.04
IUPAC Name1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene
SMILESCC(C)C(Cc1cccc(Cl)c1Cl)C(C)Cl
InChIInChI=1S/C13H17Cl3/c1-8(2)11(9(3)14)7-10-5-4-6-12(15)13(10)16/h4-6,8-9,11H,7H2,1-3H3
InChIKeyFOBROAYFEFBKTQ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.64
LogP ≤ 55.44
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

4-(2,3-dichlorophenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
CID 107443749
1-(2,3-dichlorophenyl)propane-2-thiol
CID 169111936
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
4-(2,3-dichlorophenyl)-3-methylbutan-1-amine
CID 83924705
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
1-(2,3-dichlorophenyl)-4-methylhexan-2-ol
CID 107312463
3-[(2,3-dichlorophenyl)methyl]-N-ethylpentan-2-amine
CID 107307054
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
1-(2,3-dichlorophenyl)-3-methylsulfanylpropan-2-ol
CID 107308125
1-(2,3-dichlorophenyl)pentan-2-amine
CID 84752925
1-cyclopropyl-2-(2,3-dichlorophenyl)ethanamine
CID 107308371

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene?
The IUPAC name of 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene (CID 107309498) is 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene is CC(C)C(Cc1cccc(Cl)c1Cl)C(C)Cl.
What is the InChIKey of 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene?
The InChIKey is FOBROAYFEFBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3/c1-8(2)11(9(3)14)7-10-5-4-6-12(15)13(10)16/h4-6,8-9,11H,7H2,1-3H3.
What are the key properties of 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene?
1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene has a molecular weight of 279.64 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene is sourced from PubChem (CID 107309498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).