2-(bromomethyl)butoxymethylcyclohexane

C12H23BrO — CID 64995107

IUPAC2-(bromomethyl)butoxymethylcyclohexane
SMILESCCC(CBr)COCC1CCCCC1
InChIInChI=1S/C12H23BrO/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h11-12H,2-10H2,1H3
InChIKeyPFQQGMKLFBPNCV-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds6

About 2-(bromomethyl)butoxymethylcyclohexane

2-(bromomethyl)butoxymethylcyclohexane (PubChem CID 64995107) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-(bromomethyl)butoxymethylcyclohexane.

Molecular Properties

Compound Name2-(bromomethyl)butoxymethylcyclohexane
PubChem CID64995107
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name2-(bromomethyl)butoxymethylcyclohexane
SMILESCCC(CBr)COCC1CCCCC1
InChIInChI=1S/C12H23BrO/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h11-12H,2-10H2,1H3
InChIKeyPFQQGMKLFBPNCV-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.00
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 2-(bromomethyl)butoxymethylcyclohexane?
The IUPAC name of 2-(bromomethyl)butoxymethylcyclohexane (CID 64995107) is 2-(bromomethyl)butoxymethylcyclohexane.
What is the SMILES notation for 2-(bromomethyl)butoxymethylcyclohexane?
The canonical SMILES for 2-(bromomethyl)butoxymethylcyclohexane is CCC(CBr)COCC1CCCCC1.
What is the InChIKey of 2-(bromomethyl)butoxymethylcyclohexane?
The InChIKey is PFQQGMKLFBPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h11-12H,2-10H2,1H3.
What are the key properties of 2-(bromomethyl)butoxymethylcyclohexane?
2-(bromomethyl)butoxymethylcyclohexane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)butoxymethylcyclohexane is sourced from PubChem (CID 64995107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).