3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane

C16H18BrClO — CID 114097119

IUPAC3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
SMILESCOc1ccc(Br)cc1C(Cl)C1C2C3CCC(C3)C21
InChIInChI=1S/C16H18BrClO/c1-19-12-5-4-10(17)7-11(12)16(18)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-16H,2-3,6H2,1H3
InChIKeyQWVDLQSPDASNTP-UHFFFAOYSA-N
MW341.68 g/mol
LogP5.03
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane

3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane (PubChem CID 114097119) has the molecular formula C16H18BrClO and a molecular weight of 341.68 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
PubChem CID114097119
Molecular FormulaC16H18BrClO
Molecular Weight341.68 g/mol
Exact Mass340.02
IUPAC Name3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
SMILESCOc1ccc(Br)cc1C(Cl)C1C2C3CCC(C3)C21
InChIInChI=1S/C16H18BrClO/c1-19-12-5-4-10(17)7-11(12)16(18)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-16H,2-3,6H2,1H3
InChIKeyQWVDLQSPDASNTP-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.68
LogP ≤ 55.03
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-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
4-bromo-2-(2-chloro-1-cyclopropylethyl)-1-methoxybenzene
CID 82094246
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
CID 63427364
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methoxyphenyl)ethanol
CID 63428493
4-bromo-2-(1-bromo-2-cyclopropylpropyl)-1-methoxybenzene
CID 83148078
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 104546339
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane (CID 114097119) is 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane is COc1ccc(Br)cc1C(Cl)C1C2C3CCC(C3)C21.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane?
The InChIKey is QWVDLQSPDASNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClO/c1-19-12-5-4-10(17)7-11(12)16(18)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-16H,2-3,6H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane?
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane has a molecular weight of 341.68 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 114097119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).