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

C11H18ClF3O — CID 66034445

IUPAC1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESFC(F)(F)COCCC1(CCl)CCCCC1
InChIInChI=1S/C11H18ClF3O/c12-8-10(4-2-1-3-5-10)6-7-16-9-11(13,14)15/h1-9H2
InChIKeyPMNJILSDUNRAQB-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.14
Rot. Bonds5

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

1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (PubChem CID 66034445) has the molecular formula C11H18ClF3O and a molecular weight of 258.71 g/mol. Its IUPAC name is 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
PubChem CID66034445
Molecular FormulaC11H18ClF3O
Molecular Weight258.71 g/mol
Exact Mass258.10
IUPAC Name1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
SMILESFC(F)(F)COCCC1(CCl)CCCCC1
InChIInChI=1S/C11H18ClF3O/c12-8-10(4-2-1-3-5-10)6-7-16-9-11(13,14)15/h1-9H2
InChIKeyPMNJILSDUNRAQB-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 54.14
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-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The IUPAC name of 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane (CID 66034445) is 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane.
What is the SMILES notation for 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The canonical SMILES for 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is FC(F)(F)COCCC1(CCl)CCCCC1.
What is the InChIKey of 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
The InChIKey is PMNJILSDUNRAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3O/c12-8-10(4-2-1-3-5-10)6-7-16-9-11(13,14)15/h1-9H2.
What are the key properties of 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane?
1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane has a molecular weight of 258.71 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane is sourced from PubChem (CID 66034445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).