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

C14H24ClF3O — CID 55192064

IUPAC4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C14H24ClF3O/c1-13(2,3)11-4-5-12(15)10(8-11)6-7-19-9-14(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyLXLFFXBIFHOYFT-UHFFFAOYSA-N
MW300.79 g/mol
LogP5.03
Rot. Bonds4

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

4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (PubChem CID 55192064) has the molecular formula C14H24ClF3O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
PubChem CID55192064
Molecular FormulaC14H24ClF3O
Molecular Weight300.79 g/mol
Exact Mass300.15
IUPAC Name4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C14H24ClF3O/c1-13(2,3)11-4-5-12(15)10(8-11)6-7-19-9-14(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyLXLFFXBIFHOYFT-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (CID 55192064) is 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is CC(C)(C)C1CCC(Cl)C(CCOCC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The InChIKey is LXLFFXBIFHOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF3O/c1-13(2,3)11-4-5-12(15)10(8-11)6-7-19-9-14(16,17)18/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
4-tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]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-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is sourced from PubChem (CID 55192064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).