2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene

C15H20BrClO — CID 107182624

IUPAC2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C2CCCC2C)cc1Br
InChIInChI=1S/C15H20BrClO/c1-3-18-14-8-7-11(9-13(14)16)15(17)12-6-4-5-10(12)2/h7-10,12,15H,3-6H2,1-2H3
InChIKeyXPQOCDYCHPANRL-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.56
Rot. Bonds4

About 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene

2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene (PubChem CID 107182624) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
PubChem CID107182624
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C2CCCC2C)cc1Br
InChIInChI=1S/C15H20BrClO/c1-3-18-14-8-7-11(9-13(14)16)15(17)12-6-4-5-10(12)2/h7-10,12,15H,3-6H2,1-2H3
InChIKeyXPQOCDYCHPANRL-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.56
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

3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
CID 104661570
2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 106893992
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
6-bicyclo[3.1.0]hexanyl-(3-bromo-4-ethoxyphenyl)methanol
CID 104661081
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
(3-bromo-4-ethoxyphenyl)-(3-methyloxolan-2-yl)methanol
CID 104661160
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-[chloro-(2-methylcyclopentyl)methyl]-6-methoxynaphthalene
CID 107182339
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene (CID 107182624) is 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene is CCOc1ccc(C(Cl)C2CCCC2C)cc1Br.
What is the InChIKey of 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene?
The InChIKey is XPQOCDYCHPANRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-18-14-8-7-11(9-13(14)16)15(17)12-6-4-5-10(12)2/h7-10,12,15H,3-6H2,1-2H3.
What are the key properties of 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene?
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene has a molecular weight of 331.68 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 107182624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).