1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene

C17H25Br2Cl — CID 79455262

IUPAC1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene
SMILESCCCCCCCCC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C17H25Br2Cl/c1-2-3-4-5-6-9-12-17(13-18,14-19)15-10-7-8-11-16(15)20/h7-8,10-11H,2-6,9,12-14H2,1H3
InChIKeyKRYUCODEKNUJIK-UHFFFAOYSA-N
MW424.65 g/mol
LogP7.12
Rot. Bonds10

About 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene

1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene (PubChem CID 79455262) has the molecular formula C17H25Br2Cl and a molecular weight of 424.65 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene
PubChem CID79455262
Molecular FormulaC17H25Br2Cl
Molecular Weight424.65 g/mol
Exact Mass422.00
IUPAC Name1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene
SMILESCCCCCCCCC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C17H25Br2Cl/c1-2-3-4-5-6-9-12-17(13-18,14-19)15-10-7-8-11-16(15)20/h7-8,10-11H,2-6,9,12-14H2,1H3
InChIKeyKRYUCODEKNUJIK-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
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CID 79455447
1-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]-2-chlorobenzene
CID 79456158
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
2-(2-chlorophenyl)-2-methanimidoyloctanal
CID 88784192
5-butylhexadecan-5-ylbenzene
CID 173084700
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
2-(6-ethylundecan-6-yl)phenol
CID 87183650

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene (CID 79455262) is 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene is CCCCCCCCC(CBr)(CBr)c1ccccc1Cl.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene?
The InChIKey is KRYUCODEKNUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2Cl/c1-2-3-4-5-6-9-12-17(13-18,14-19)15-10-7-8-11-16(15)20/h7-8,10-11H,2-6,9,12-14H2,1H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene?
1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene has a molecular weight of 424.65 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 79455262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).