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

C13H16Br2Cl2 — CID 79453631

IUPAC2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
SMILESCCCC(CBr)(CBr)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Br2Cl2/c1-2-6-13(8-14,9-15)7-10-11(16)4-3-5-12(10)17/h3-5H,2,6-9H2,1H3
InChIKeyGIXOHSMODCNNRO-UHFFFAOYSA-N
MW402.99 g/mol
LogP6.11
Rot. Bonds6

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

2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene (PubChem CID 79453631) has the molecular formula C13H16Br2Cl2 and a molecular weight of 402.99 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
PubChem CID79453631
Molecular FormulaC13H16Br2Cl2
Molecular Weight402.99 g/mol
Exact Mass399.90
IUPAC Name2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
SMILESCCCC(CBr)(CBr)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Br2Cl2/c1-2-6-13(8-14,9-15)7-10-11(16)4-3-5-12(10)17/h3-5H,2,6-9H2,1H3
InChIKeyGIXOHSMODCNNRO-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 56.11
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

2-[2-(bromomethyl)-2-ethylbutyl]-1,3-dichlorobenzene
CID 66048495
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 79450730
1-bromo-2,2-bis(bromomethyl)pentane
CID 88845529
4,4-bis(bromomethyl)heptane
CID 79004116
1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
CID 107310887
N-[2-[(2,6-dichlorophenyl)methyl]-2-methylpentyl]cyclopropanamine
CID 63509602
2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene
CID 79453126
1-(bromomethyl)-3-chloro-2-ethylbenzene
CID 22641961
3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739420
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene
CID 65006092
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
CID 66047818
2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
CID 64718339

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene?
The IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene (CID 79453631) is 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene is CCCC(CBr)(CBr)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene?
The InChIKey is GIXOHSMODCNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2Cl2/c1-2-6-13(8-14,9-15)7-10-11(16)4-3-5-12(10)17/h3-5H,2,6-9H2,1H3.
What are the key properties of 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene?
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene has a molecular weight of 402.99 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene is sourced from PubChem (CID 79453631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).