2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid

C13H23F3O3 — CID 62739221

IUPAC2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid
SMILESCCCCC(CC)(CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O3/c1-3-5-7-12(4-2,11(17)18)8-6-9-19-10-13(14,15)16/h3-10H2,1-2H3,(H,17,18)
InChIKeyIFAIRUYDTWLVMQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.02
Rot. Bonds10

About 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid

2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid (PubChem CID 62739221) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid
PubChem CID62739221
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Name2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid
SMILESCCCCC(CC)(CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O3/c1-3-5-7-12(4-2,11(17)18)8-6-9-19-10-13(14,15)16/h3-10H2,1-2H3,(H,17,18)
InChIKeyIFAIRUYDTWLVMQ-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid?
The IUPAC name of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid (CID 62739221) is 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid.
What is the SMILES notation for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid?
The canonical SMILES for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid is CCCCC(CC)(CCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid?
The InChIKey is IFAIRUYDTWLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-3-5-7-12(4-2,11(17)18)8-6-9-19-10-13(14,15)16/h3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid?
2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid has a molecular weight of 284.32 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid is sourced from PubChem (CID 62739221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).