1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene

C15H19BrCl2O — CID 107181907

IUPAC1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)C1CCCC1(C)C
InChIInChI=1S/C15H19BrCl2O/c1-15(2)6-4-5-11(15)13(18)10-7-9(17)8-12(16)14(10)19-3/h7-8,11,13H,4-6H2,1-3H3
InChIKeyMXNDUCFIBUFRKS-UHFFFAOYSA-N
MW366.13 g/mol
LogP6.22
Rot. Bonds3

About 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene

1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene (PubChem CID 107181907) has the molecular formula C15H19BrCl2O and a molecular weight of 366.13 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
PubChem CID107181907
Molecular FormulaC15H19BrCl2O
Molecular Weight366.13 g/mol
Exact Mass364.00
IUPAC Name1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)C1CCCC1(C)C
InChIInChI=1S/C15H19BrCl2O/c1-15(2)6-4-5-11(15)13(18)10-7-9(17)8-12(16)14(10)19-3/h7-8,11,13H,4-6H2,1-3H3
InChIKeyMXNDUCFIBUFRKS-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.13
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline
CID 79860629
(3-bromo-5-chloro-2-methoxyphenyl)-(1-methylcyclohexyl)methanamine
CID 106826764
(3-bromo-5-chloro-2-methoxyphenyl)-cyclopentylmethanol
CID 61100157
2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
CID 107182502
(3-bromo-5-chloro-2-methoxyphenyl)-(2-methylcyclopentyl)methanol
CID 107181484
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-cyclobutylethanamine
CID 103162683
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-cyclopentylethanol
CID 61100159
1-[chloro-(2,2-dimethylcyclopentyl)methyl]-4-fluoronaphthalene
CID 107182393
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
CID 107182084
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene?
The IUPAC name of 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene (CID 107181907) is 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene?
The canonical SMILES for 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)C1CCCC1(C)C.
What is the InChIKey of 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene?
The InChIKey is MXNDUCFIBUFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrCl2O/c1-15(2)6-4-5-11(15)13(18)10-7-9(17)8-12(16)14(10)19-3/h7-8,11,13H,4-6H2,1-3H3.
What are the key properties of 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene?
1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene has a molecular weight of 366.13 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 107181907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).