1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene

C14H19BrCl2 — CID 79448134

IUPAC1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2/c1-11(2)7-14(9-16,10-17)8-12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyJNHPONSQEMYNRS-UHFFFAOYSA-N
MW338.12 g/mol
LogP5.50
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene

1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene (PubChem CID 79448134) has the molecular formula C14H19BrCl2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
PubChem CID79448134
Molecular FormulaC14H19BrCl2
Molecular Weight338.12 g/mol
Exact Mass336.00
IUPAC Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2/c1-11(2)7-14(9-16,10-17)8-12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyJNHPONSQEMYNRS-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.12
LogP ≤ 55.50
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)-4-methylpentyl]-4-iodobenzene
CID 79447299
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
CID 79453796
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol
CID 65393001
1-[4-[1-(4-bromophenyl)ethyl]phenyl]-2-methylpropan-2-ol
CID 90913483
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
CID 79447238
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450187
1-bromo-4-(2-bromopropyl)benzene
CID 63017795

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene (CID 79448134) is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene is CC(C)CC(CCl)(CCl)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene?
The InChIKey is JNHPONSQEMYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrCl2/c1-11(2)7-14(9-16,10-17)8-12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene?
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene has a molecular weight of 338.12 g/mol, XLogP of 5.50, 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)-4-methylpentyl]-4-bromobenzene is sourced from PubChem (CID 79448134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).