2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane

C17H23BrO3 — CID 63438798

IUPAC2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(OC)c(C(Br)C2CC3CCC2C3)c(OC)c1
InChIInChI=1S/C17H23BrO3/c1-19-12-8-14(20-2)16(15(9-12)21-3)17(18)13-7-10-4-5-11(13)6-10/h8-11,13,17H,4-7H2,1-3H3
InChIKeyFGYCPJMABJYIMM-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.58
Rot. Bonds5

About 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane

2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 63438798) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID63438798
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(OC)c(C(Br)C2CC3CCC2C3)c(OC)c1
InChIInChI=1S/C17H23BrO3/c1-19-12-8-14(20-2)16(15(9-12)21-3)17(18)13-7-10-4-5-11(13)6-10/h8-11,13,17H,4-7H2,1-3H3
InChIKeyFGYCPJMABJYIMM-UHFFFAOYSA-N
XLogP4.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
CID 63443862
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 63438557
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
2-bicyclo[2.2.1]heptanyl-(3,4-dimethoxyphenyl)methanamine
CID 61364735
N-[2-bicyclo[2.2.1]heptanyl-(2-methoxy-4,6-dimethylphenyl)methyl]ethanamine
CID 106680892
[2-bicyclo[2.2.1]heptanyl-(2,6-dimethoxyphenyl)methyl]hydrazine
CID 105266791
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 103304222
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
N-(2,4-dimethoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309711

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (CID 63438798) is 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is COc1cc(OC)c(C(Br)C2CC3CCC2C3)c(OC)c1.
What is the InChIKey of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is FGYCPJMABJYIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-19-12-8-14(20-2)16(15(9-12)21-3)17(18)13-7-10-4-5-11(13)6-10/h8-11,13,17H,4-7H2,1-3H3.
What are the key properties of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 355.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63438798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).