3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane

C16H17Br2Cl — CID 114097149

IUPAC3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
SMILESCc1cc(Br)c(C(Cl)C2C3C4CCC(C4)C32)cc1Br
InChIInChI=1S/C16H17Br2Cl/c1-7-4-12(18)10(6-11(7)17)16(19)15-13-8-2-3-9(5-8)14(13)15/h4,6,8-9,13-16H,2-3,5H2,1H3
InChIKeyMQZGYHUYADTNOO-UHFFFAOYSA-N
MW404.57 g/mol
LogP6.09
Rot. Bonds2

About 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane

3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane (PubChem CID 114097149) has the molecular formula C16H17Br2Cl and a molecular weight of 404.57 g/mol. Its IUPAC name is 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
PubChem CID114097149
Molecular FormulaC16H17Br2Cl
Molecular Weight404.57 g/mol
Exact Mass401.94
IUPAC Name3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
SMILESCc1cc(Br)c(C(Cl)C2C3C4CCC(C4)C32)cc1Br
InChIInChI=1S/C16H17Br2Cl/c1-7-4-12(18)10(6-11(7)17)16(19)15-13-8-2-3-9(5-8)14(13)15/h4,6,8-9,13-16H,2-3,5H2,1H3
InChIKeyMQZGYHUYADTNOO-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
CID 114097119
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
CID 81473459
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
2-bicyclo[2.2.1]heptanyl-(2,5-dibromo-4-methylphenyl)methanol
CID 81473785
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344
2-cyclohexyl-1-(2,5-dibromo-4-methylphenyl)ethanamine
CID 81473835
1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
CID 81474291
1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
CID 81473878
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-(1-bromo-2-methylpropyl)-5-methylbenzene
CID 81474215
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane?
The IUPAC name of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane (CID 114097149) is 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane?
The canonical SMILES for 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane is Cc1cc(Br)c(C(Cl)C2C3C4CCC(C4)C32)cc1Br.
What is the InChIKey of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane?
The InChIKey is MQZGYHUYADTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2Cl/c1-7-4-12(18)10(6-11(7)17)16(19)15-13-8-2-3-9(5-8)14(13)15/h4,6,8-9,13-16H,2-3,5H2,1H3.
What are the key properties of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane?
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane has a molecular weight of 404.57 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 114097149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).