2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane

C15H18BrClO — CID 104546461

IUPAC2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(Cl)cc1C(Br)C1CC2CCC1C2
InChIInChI=1S/C15H18BrClO/c1-18-14-5-4-11(17)8-13(14)15(16)12-7-9-2-3-10(12)6-9/h4-5,8-10,12,15H,2-3,6-7H2,1H3
InChIKeyLIQUDXRCVHUGRL-UHFFFAOYSA-N
MW329.67 g/mol
LogP5.22
Rot. Bonds3

About 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane

2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 104546461) has the molecular formula C15H18BrClO and a molecular weight of 329.67 g/mol. Its IUPAC name is 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID104546461
Molecular FormulaC15H18BrClO
Molecular Weight329.67 g/mol
Exact Mass328.02
IUPAC Name2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(Cl)cc1C(Br)C1CC2CCC1C2
InChIInChI=1S/C15H18BrClO/c1-18-14-5-4-11(17)8-13(14)15(16)12-7-9-2-3-10(12)6-9/h4-5,8-10,12,15H,2-3,6-7H2,1H3
InChIKeyLIQUDXRCVHUGRL-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.67
LogP ≤ 55.22
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

2-bicyclo[2.2.1]heptanyl-(5-chloro-2-methoxyphenyl)methanol
CID 113383462
2-[bromo-(2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 107182621
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 104546565
2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63438798
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19651473
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259
2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 103304222
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
CID 104546471
2-bicyclo[2.2.1]heptanyl-(2,5-dichlorophenyl)methanol
CID 63426600

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane (CID 104546461) is 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane is COc1ccc(Cl)cc1C(Br)C1CC2CCC1C2.
What is the InChIKey of 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is LIQUDXRCVHUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO/c1-18-14-5-4-11(17)8-13(14)15(16)12-7-9-2-3-10(12)6-9/h4-5,8-10,12,15H,2-3,6-7H2,1H3.
What are the key properties of 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 329.67 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 104546461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).