1-[2-(bromomethyl)butyl]-1-ethylcyclohexane

C13H25Br — CID 143797267

IUPAC1-[2-(bromomethyl)butyl]-1-ethylcyclohexane
SMILESCCC(CBr)CC1(CC)CCCCC1
InChIInChI=1S/C13H25Br/c1-3-12(11-14)10-13(4-2)8-6-5-7-9-13/h12H,3-11H2,1-2H3
InChIKeyVTAKBJHODQEOOH-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane

1-[2-(bromomethyl)butyl]-1-ethylcyclohexane (PubChem CID 143797267) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-1-ethylcyclohexane
PubChem CID143797267
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-[2-(bromomethyl)butyl]-1-ethylcyclohexane
SMILESCCC(CBr)CC1(CC)CCCCC1
InChIInChI=1S/C13H25Br/c1-3-12(11-14)10-13(4-2)8-6-5-7-9-13/h12H,3-11H2,1-2H3
InChIKeyVTAKBJHODQEOOH-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(bromomethyl)butyl]-1-ethylcyclohexane?
The IUPAC name of 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane (CID 143797267) is 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane is CCC(CBr)CC1(CC)CCCCC1.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane?
The InChIKey is VTAKBJHODQEOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-3-12(11-14)10-13(4-2)8-6-5-7-9-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane?
1-[2-(bromomethyl)butyl]-1-ethylcyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-1-ethylcyclohexane is sourced from PubChem (CID 143797267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).