1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene

C17H24BrCl — CID 107182571

IUPAC1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)C2CCCCC2(C)C)cc1C
InChIInChI=1S/C17H24BrCl/c1-11-9-13(15(19)10-12(11)2)16(18)14-7-5-6-8-17(14,3)4/h9-10,14,16H,5-8H2,1-4H3
InChIKeyPXAUISIQIGVNQN-UHFFFAOYSA-N
MW343.74 g/mol
LogP6.61
Rot. Bonds2

About 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene

1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene (PubChem CID 107182571) has the molecular formula C17H24BrCl and a molecular weight of 343.74 g/mol. Its IUPAC name is 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
PubChem CID107182571
Molecular FormulaC17H24BrCl
Molecular Weight343.74 g/mol
Exact Mass342.07
IUPAC Name1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)C2CCCCC2(C)C)cc1C
InChIInChI=1S/C17H24BrCl/c1-11-9-13(15(19)10-12(11)2)16(18)14-7-5-6-8-17(14,3)4/h9-10,14,16H,5-8H2,1-4H3
InChIKeyPXAUISIQIGVNQN-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.74
LogP ≤ 56.61
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-bromo-4-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dimethylbenzene
CID 107182405
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
CID 107182289
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4-chloronaphthalene
CID 107182469
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
(2,2-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanamine
CID 107189233
(4-bromo-2,5-dimethylphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177827
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
1-(2,4-dichlorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177661
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107002722
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181881
2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-chlorothiophene
CID 107182254

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene?
The IUPAC name of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene (CID 107182571) is 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene?
The canonical SMILES for 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Br)C2CCCCC2(C)C)cc1C.
What is the InChIKey of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene?
The InChIKey is PXAUISIQIGVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrCl/c1-11-9-13(15(19)10-12(11)2)16(18)14-7-5-6-8-17(14,3)4/h9-10,14,16H,5-8H2,1-4H3.
What are the key properties of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene?
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene has a molecular weight of 343.74 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene is sourced from PubChem (CID 107182571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).