1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene

C16H23BrO — CID 55193250

IUPAC1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
SMILESCc1cccc(C(CBr)OCC2CCCCC2)c1
InChIInChI=1S/C16H23BrO/c1-13-6-5-9-15(10-13)16(11-17)18-12-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,11-12H2,1H3
InChIKeySHSAFVNZBQBCSC-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.03
Rot. Bonds5

About 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene

1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene (PubChem CID 55193250) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
PubChem CID55193250
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
SMILESCc1cccc(C(CBr)OCC2CCCCC2)c1
InChIInChI=1S/C16H23BrO/c1-13-6-5-9-15(10-13)16(11-17)18-12-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,11-12H2,1H3
InChIKeySHSAFVNZBQBCSC-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene (CID 55193250) is 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene is Cc1cccc(C(CBr)OCC2CCCCC2)c1.
What is the InChIKey of 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene?
The InChIKey is SHSAFVNZBQBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-13-6-5-9-15(10-13)16(11-17)18-12-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene?
1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene has a molecular weight of 311.26 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene is sourced from PubChem (CID 55193250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).