1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane

C15H26BrF3O — CID 82792730

IUPAC1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C15H26BrF3O/c1-13(2,3)12-5-8-14(11-16,9-6-12)20-10-4-7-15(17,18)19/h12H,4-11H2,1-3H3
InChIKeyROSVNYJYHUEEDK-UHFFFAOYSA-N
MW359.27 g/mol
LogP5.72
Rot. Bonds5

About 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane (PubChem CID 82792730) has the molecular formula C15H26BrF3O and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane
PubChem CID82792730
Molecular FormulaC15H26BrF3O
Molecular Weight359.27 g/mol
Exact Mass358.11
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C15H26BrF3O/c1-13(2,3)12-5-8-14(11-16,9-6-12)20-10-4-7-15(17,18)19/h12H,4-11H2,1-3H3
InChIKeyROSVNYJYHUEEDK-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.27
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane (CID 82792730) is 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane is CC(C)(C)C1CCC(CBr)(OCCCC(F)(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The InChIKey is ROSVNYJYHUEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrF3O/c1-13(2,3)12-5-8-14(11-16,9-6-12)20-10-4-7-15(17,18)19/h12H,4-11H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane has a molecular weight of 359.27 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-(4,4,4-trifluorobutoxy)cyclohexane is sourced from PubChem (CID 82792730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).