3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane

C12H22ClF3O — CID 66034253

IUPAC3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCCC(CC)(CCl)CCOCC(F)(F)F
InChIInChI=1S/C12H22ClF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3
InChIKeyCEOHBAWIEQSXTB-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.78
Rot. Bonds9

About 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane

3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 66034253) has the molecular formula C12H22ClF3O and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID66034253
Molecular FormulaC12H22ClF3O
Molecular Weight274.75 g/mol
Exact Mass274.13
IUPAC Name3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCCC(CC)(CCl)CCOCC(F)(F)F
InChIInChI=1S/C12H22ClF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3
InChIKeyCEOHBAWIEQSXTB-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
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 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane (CID 66034253) is 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane is CCCCC(CC)(CCl)CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is CEOHBAWIEQSXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 274.75 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 66034253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).