1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane

C13H22BrF3O — CID 63474597

IUPAC1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCC(F)(F)F)CC1
InChIInChI=1S/C13H22BrF3O/c1-11(2,3)10-4-6-12(8-14,7-5-10)18-9-13(15,16)17/h10H,4-9H2,1-3H3
InChIKeyQZYAPOJNPYEHFY-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.94
Rot. Bonds3

About 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 63474597) has the molecular formula C13H22BrF3O and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID63474597
Molecular FormulaC13H22BrF3O
Molecular Weight331.22 g/mol
Exact Mass330.08
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCC(F)(F)F)CC1
InChIInChI=1S/C13H22BrF3O/c1-11(2,3)10-4-6-12(8-14,7-5-10)18-9-13(15,16)17/h10H,4-9H2,1-3H3
InChIKeyQZYAPOJNPYEHFY-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.94
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-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane (CID 63474597) is 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane is CC(C)(C)C1CCC(CBr)(OCC(F)(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is QZYAPOJNPYEHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF3O/c1-11(2,3)10-4-6-12(8-14,7-5-10)18-9-13(15,16)17/h10H,4-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 331.22 g/mol, XLogP of 4.94, 3 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-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 63474597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).