1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene

C16H23BrO — CID 65002392

IUPAC1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
SMILESCCc1ccc(OCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C16H23BrO/c1-2-14-6-8-15(9-7-14)18-13-16(12-17)10-4-3-5-11-16/h6-9H,2-5,10-13H2,1H3
InChIKeyYXSGQVTUCNCSPQ-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.97
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene

1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene (PubChem CID 65002392) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
PubChem CID65002392
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
SMILESCCc1ccc(OCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C16H23BrO/c1-2-14-6-8-15(9-7-14)18-13-16(12-17)10-4-3-5-11-16/h6-9H,2-5,10-13H2,1H3
InChIKeyYXSGQVTUCNCSPQ-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.97
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-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene (CID 65002392) is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene is CCc1ccc(OCC2(CBr)CCCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene?
The InChIKey is YXSGQVTUCNCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-14-6-8-15(9-7-14)18-13-16(12-17)10-4-3-5-11-16/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene?
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene is sourced from PubChem (CID 65002392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).