4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane

C11H20ClF3O — CID 66034462

IUPAC4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(C)(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeySSRBJUIJKUDZGD-UHFFFAOYSA-N
MW260.73 g/mol
LogP4.39
Rot. Bonds8

About 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane

4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 66034462) has the molecular formula C11H20ClF3O and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID66034462
Molecular FormulaC11H20ClF3O
Molecular Weight260.73 g/mol
Exact Mass260.12
IUPAC Name4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(C)(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeySSRBJUIJKUDZGD-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 54.39
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-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (CID 66034462) is 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is CCCC(C)(CCl)CCCOCC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is SSRBJUIJKUDZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 260.73 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 66034462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).