1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene

C14H19BrCl2 — CID 79453081

IUPAC1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
SMILESCCCCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2/c1-2-3-4-9-14(10-16,11-17)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyKRRRUIPDOGODOA-UHFFFAOYSA-N
MW338.12 g/mol
LogP5.74
Rot. Bonds7

About 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene

1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene (PubChem CID 79453081) has the molecular formula C14H19BrCl2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
PubChem CID79453081
Molecular FormulaC14H19BrCl2
Molecular Weight338.12 g/mol
Exact Mass336.00
IUPAC Name1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
SMILESCCCCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2/c1-2-3-4-9-14(10-16,11-17)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyKRRRUIPDOGODOA-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.12
LogP ≤ 55.74
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-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
CID 103018999

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene (CID 79453081) is 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene is CCCCCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene?
The InChIKey is KRRRUIPDOGODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrCl2/c1-2-3-4-9-14(10-16,11-17)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene?
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene has a molecular weight of 338.12 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene is sourced from PubChem (CID 79453081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).