[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate

C11H16BrCl3O2 — CID 163111128

IUPAC[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C[C@@](Br)(CCl)[C@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C11H16BrCl3O2/c1-7(16)17-6-10(2)4-11(12,5-13)9(15)3-8(10)14/h8-9H,3-6H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyMHQSTQDPTAQKDO-ZRUFSTJUSA-N
MW366.51 g/mol
LogP3.94
Rot. Bonds3

About [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate

[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate (PubChem CID 163111128) has the molecular formula C11H16BrCl3O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate
PubChem CID163111128
Molecular FormulaC11H16BrCl3O2
Molecular Weight366.51 g/mol
Exact Mass363.94
IUPAC Name[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C[C@@](Br)(CCl)[C@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C11H16BrCl3O2/c1-7(16)17-6-10(2)4-11(12,5-13)9(15)3-8(10)14/h8-9H,3-6H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyMHQSTQDPTAQKDO-ZRUFSTJUSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate?
The IUPAC name of [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate (CID 163111128) is [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate is CC(=O)OC[C@]1(C)C[C@@](Br)(CCl)[C@H](Cl)C[C@@H]1Cl.
What is the InChIKey of [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate?
The InChIKey is MHQSTQDPTAQKDO-ZRUFSTJUSA-N. The full InChI is InChI=1S/C11H16BrCl3O2/c1-7(16)17-6-10(2)4-11(12,5-13)9(15)3-8(10)14/h8-9H,3-6H2,1-2H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate?
[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate has a molecular weight of 366.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 163111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).