1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

C13H22ClF3O — CID 63461680

IUPAC1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCCC1CCC(Cl)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22ClF3O/c1-2-10-5-6-12(14)11(8-10)4-3-7-18-9-13(15,16)17/h10-12H,2-9H2,1H3
InChIKeyXGLQIQBNGODYST-UHFFFAOYSA-N
MW286.77 g/mol
LogP4.78
Rot. Bonds6

About 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 63461680) has the molecular formula C13H22ClF3O and a molecular weight of 286.77 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID63461680
Molecular FormulaC13H22ClF3O
Molecular Weight286.77 g/mol
Exact Mass286.13
IUPAC Name1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCCC1CCC(Cl)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22ClF3O/c1-2-10-5-6-12(14)11(8-10)4-3-7-18-9-13(15,16)17/h10-12H,2-9H2,1H3
InChIKeyXGLQIQBNGODYST-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 54.78
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-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 63461680) is 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is CCC1CCC(Cl)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is XGLQIQBNGODYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF3O/c1-2-10-5-6-12(14)11(8-10)4-3-7-18-9-13(15,16)17/h10-12H,2-9H2,1H3.
What are the key properties of 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 286.77 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 63461680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).