3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane

C14H25Cl2F3O — CID 91584676

IUPAC3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane
SMILESCC(C)(C)C(CC(F)(F)C(F)(Cl)C(C)(C)C)OCCCl
InChIInChI=1S/C14H25Cl2F3O/c1-11(2,3)10(20-8-7-15)9-13(17,18)14(16,19)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYUQMUVGPERVYND-UHFFFAOYSA-N
MW337.25 g/mol
LogP5.63
Rot. Bonds6

About 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane

3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane (PubChem CID 91584676) has the molecular formula C14H25Cl2F3O and a molecular weight of 337.25 g/mol. Its IUPAC name is 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane.

Molecular Properties

Compound Name3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane
PubChem CID91584676
Molecular FormulaC14H25Cl2F3O
Molecular Weight337.25 g/mol
Exact Mass336.12
IUPAC Name3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane
SMILESCC(C)(C)C(CC(F)(F)C(F)(Cl)C(C)(C)C)OCCCl
InChIInChI=1S/C14H25Cl2F3O/c1-11(2,3)10(20-8-7-15)9-13(17,18)14(16,19)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYUQMUVGPERVYND-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 61732258
5-Chloro-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61732261
6-Chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64508910
1-Chloro-2-ethoxy-6,6-dimethylundecane
CID 152693932

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane?
The IUPAC name of 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane (CID 91584676) is 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane.
What is the SMILES notation for 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane?
The canonical SMILES for 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane is CC(C)(C)C(CC(F)(F)C(F)(Cl)C(C)(C)C)OCCCl.
What is the InChIKey of 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane?
The InChIKey is YUQMUVGPERVYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Cl2F3O/c1-11(2,3)10(20-8-7-15)9-13(17,18)14(16,19)12(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane?
3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane has a molecular weight of 337.25 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-chloroethoxy)-3,4,4-trifluoro-2,2,7,7-tetramethyloctane is sourced from PubChem (CID 91584676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).