3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane

C15H18BrClO — CID 104661570

IUPAC3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
SMILESCCOc1ccc(C(Cl)C2CC3CC3C2)cc1Br
InChIInChI=1S/C15H18BrClO/c1-2-18-14-4-3-9(8-13(14)16)15(17)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,2,5-7H2,1H3
InChIKeyAPTIYZDTYHSBJN-UHFFFAOYSA-N
MW329.67 g/mol
LogP5.17
Rot. Bonds4

About 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane

3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane (PubChem CID 104661570) has the molecular formula C15H18BrClO and a molecular weight of 329.67 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
PubChem CID104661570
Molecular FormulaC15H18BrClO
Molecular Weight329.67 g/mol
Exact Mass328.02
IUPAC Name3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
SMILESCCOc1ccc(C(Cl)C2CC3CC3C2)cc1Br
InChIInChI=1S/C15H18BrClO/c1-2-18-14-4-3-9(8-13(14)16)15(17)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,2,5-7H2,1H3
InChIKeyAPTIYZDTYHSBJN-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.67
LogP ≤ 55.17
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

2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 106893992
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
CID 107182624
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
CID 103310796
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane?
The IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane (CID 104661570) is 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane is CCOc1ccc(C(Cl)C2CC3CC3C2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane?
The InChIKey is APTIYZDTYHSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO/c1-2-18-14-4-3-9(8-13(14)16)15(17)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,2,5-7H2,1H3.
What are the key properties of 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane?
3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane has a molecular weight of 329.67 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane is sourced from PubChem (CID 104661570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).