ethyl 2-(trifluoromethyl)octanoate

C11H19F3O2 — CID 50917254

IUPACethyl 2-(trifluoromethyl)octanoate
SMILESCCCCCCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-3-5-6-7-8-9(11(12,13)14)10(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyYEJIGNYCPJAEOW-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.70
Rot. Bonds7

About ethyl 2-(trifluoromethyl)octanoate

ethyl 2-(trifluoromethyl)octanoate (PubChem CID 50917254) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)octanoate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)octanoate
PubChem CID50917254
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Nameethyl 2-(trifluoromethyl)octanoate
SMILESCCCCCCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-3-5-6-7-8-9(11(12,13)14)10(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyYEJIGNYCPJAEOW-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 ethyl 2-(trifluoromethyl)octanoate?
The IUPAC name of ethyl 2-(trifluoromethyl)octanoate (CID 50917254) is ethyl 2-(trifluoromethyl)octanoate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)octanoate?
The canonical SMILES for ethyl 2-(trifluoromethyl)octanoate is CCCCCCC(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)octanoate?
The InChIKey is YEJIGNYCPJAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-3-5-6-7-8-9(11(12,13)14)10(15)16-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(trifluoromethyl)octanoate?
ethyl 2-(trifluoromethyl)octanoate has a molecular weight of 240.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)octanoate is sourced from PubChem (CID 50917254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).