6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane

C11H20ClF3O — CID 64716847

IUPAC6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCC(Cl)CC(C)(C)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-9(12)7-10(2,3)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3
InChIKeyXIKDHSYHFLBWKI-UHFFFAOYSA-N
MW260.73 g/mol
LogP4.39
Rot. Bonds7

About 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane

6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 64716847) has the molecular formula C11H20ClF3O and a molecular weight of 260.73 g/mol. Its IUPAC name is 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID64716847
Molecular FormulaC11H20ClF3O
Molecular Weight260.73 g/mol
Exact Mass260.12
IUPAC Name6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCC(Cl)CC(C)(C)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-9(12)7-10(2,3)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3
InChIKeyXIKDHSYHFLBWKI-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane (CID 64716847) is 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane is CC(Cl)CC(C)(C)CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is XIKDHSYHFLBWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF3O/c1-9(12)7-10(2,3)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane?
6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 260.73 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 64716847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).