4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane

C15H26ClF3O — CID 66033577

IUPAC4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CCOCC(F)(F)F)CC1
InChIInChI=1S/C15H26ClF3O/c1-13(2,3)12-4-6-14(10-16,7-5-12)8-9-20-11-15(17,18)19/h12H,4-11H2,1-3H3
InChIKeySPOAFFGZUXEGMS-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.42
Rot. Bonds5

About 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane

4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (PubChem CID 66033577) has the molecular formula C15H26ClF3O and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
PubChem CID66033577
Molecular FormulaC15H26ClF3O
Molecular Weight314.82 g/mol
Exact Mass314.16
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CCOCC(F)(F)F)CC1
InChIInChI=1S/C15H26ClF3O/c1-13(2,3)12-4-6-14(10-16,7-5-12)8-9-20-11-15(17,18)19/h12H,4-11H2,1-3H3
InChIKeySPOAFFGZUXEGMS-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.42
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 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (CID 66033577) is 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is CC(C)(C)C1CCC(CCl)(CCOCC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The InChIKey is SPOAFFGZUXEGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClF3O/c1-13(2,3)12-4-6-14(10-16,7-5-12)8-9-20-11-15(17,18)19/h12H,4-11H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane has a molecular weight of 314.82 g/mol, XLogP of 5.42, 5 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-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is sourced from PubChem (CID 66033577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).