4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane

C14H24ClF3O — CID 106706526

IUPAC4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(COCC(F)(F)F)CC1
InChIInChI=1S/C14H24ClF3O/c1-12(2,3)11-4-6-13(8-15,7-5-11)9-19-10-14(16,17)18/h11H,4-10H2,1-3H3
InChIKeyGGKPECPYFFIYKY-UHFFFAOYSA-N
MW300.79 g/mol
LogP5.03
Rot. Bonds4

About 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane

4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane (PubChem CID 106706526) has the molecular formula C14H24ClF3O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
PubChem CID106706526
Molecular FormulaC14H24ClF3O
Molecular Weight300.79 g/mol
Exact Mass300.15
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(COCC(F)(F)F)CC1
InChIInChI=1S/C14H24ClF3O/c1-12(2,3)11-4-6-13(8-15,7-5-11)9-19-10-14(16,17)18/h11H,4-10H2,1-3H3
InChIKeyGGKPECPYFFIYKY-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.79
LogP ≤ 55.03
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 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane (CID 106706526) is 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane is CC(C)(C)C1CCC(CCl)(COCC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane?
The InChIKey is GGKPECPYFFIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF3O/c1-12(2,3)11-4-6-13(8-15,7-5-11)9-19-10-14(16,17)18/h11H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane has a molecular weight of 300.79 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane is sourced from PubChem (CID 106706526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).