1-(bromomethyl)-4-ethoxycyclohexane

C9H17BrO — CID 19099385

IUPAC1-(bromomethyl)-4-ethoxycyclohexane
SMILESCCOC1CCC(CBr)CC1
InChIInChI=1S/C9H17BrO/c1-2-11-9-5-3-8(7-10)4-6-9/h8-9H,2-7H2,1H3
InChIKeyCKVGFYZWNOBHPJ-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds3

About 1-(bromomethyl)-4-ethoxycyclohexane

1-(bromomethyl)-4-ethoxycyclohexane (PubChem CID 19099385) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethoxycyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-ethoxycyclohexane
PubChem CID19099385
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name1-(bromomethyl)-4-ethoxycyclohexane
SMILESCCOC1CCC(CBr)CC1
InChIInChI=1S/C9H17BrO/c1-2-11-9-5-3-8(7-10)4-6-9/h8-9H,2-7H2,1H3
InChIKeyCKVGFYZWNOBHPJ-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.98
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-(bromomethyl)-4-ethoxycyclohexane?
The IUPAC name of 1-(bromomethyl)-4-ethoxycyclohexane (CID 19099385) is 1-(bromomethyl)-4-ethoxycyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-ethoxycyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-ethoxycyclohexane is CCOC1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-ethoxycyclohexane?
The InChIKey is CKVGFYZWNOBHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-2-11-9-5-3-8(7-10)4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-(bromomethyl)-4-ethoxycyclohexane?
1-(bromomethyl)-4-ethoxycyclohexane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-ethoxycyclohexane is sourced from PubChem (CID 19099385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).