1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene

C16H22BrClO2 — CID 107182652

IUPAC1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Cl)C2CCCC2(C)C)c(OC)cc1Br
InChIInChI=1S/C16H22BrClO2/c1-16(2)7-5-6-11(16)15(18)10-8-14(20-4)12(17)9-13(10)19-3/h8-9,11,15H,5-7H2,1-4H3
InChIKeyYLZLEYHDSNGLER-UHFFFAOYSA-N
MW361.71 g/mol
LogP5.57
Rot. Bonds4

About 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene

1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene (PubChem CID 107182652) has the molecular formula C16H22BrClO2 and a molecular weight of 361.71 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
PubChem CID107182652
Molecular FormulaC16H22BrClO2
Molecular Weight361.71 g/mol
Exact Mass360.05
IUPAC Name1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Cl)C2CCCC2(C)C)c(OC)cc1Br
InChIInChI=1S/C16H22BrClO2/c1-16(2)7-5-6-11(16)15(18)10-8-14(20-4)12(17)9-13(10)19-3/h8-9,11,15H,5-7H2,1-4H3
InChIKeyYLZLEYHDSNGLER-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.71
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
CID 107181907
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,2-dimethylcyclopentyl)methanamine
CID 107178296
2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
CID 107182502
4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
CID 107182084
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane
CID 105057450
(4-bromo-2,5-dimethoxyphenyl)-(2,2-dimethylcyclopentyl)methanone
CID 107176730
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
(4-bromo-2,5-dimethoxyphenyl)-cyclohexylmethanol
CID 105056972
2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
CID 107182521
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-2,5-dimethoxyphenyl)-N-methylmethanamine
CID 105056754
(2-bromo-4-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177622

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene (CID 107182652) is 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene is COc1cc(C(Cl)C2CCCC2(C)C)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene?
The InChIKey is YLZLEYHDSNGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO2/c1-16(2)7-5-6-11(16)15(18)10-8-14(20-4)12(17)9-13(10)19-3/h8-9,11,15H,5-7H2,1-4H3.
What are the key properties of 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene?
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene has a molecular weight of 361.71 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 107182652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).