ethyl 2-(4,4,4-trifluorobutoxy)pentanoate

C11H19F3O3 — CID 83038838

IUPACethyl 2-(4,4,4-trifluorobutoxy)pentanoate
SMILESCCCC(OCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H19F3O3/c1-3-6-9(10(15)16-4-2)17-8-5-7-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyVILZXMKREWLJJI-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-(4,4,4-trifluorobutoxy)pentanoate

ethyl 2-(4,4,4-trifluorobutoxy)pentanoate (PubChem CID 83038838) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutoxy)pentanoate
PubChem CID83038838
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Nameethyl 2-(4,4,4-trifluorobutoxy)pentanoate
SMILESCCCC(OCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H19F3O3/c1-3-6-9(10(15)16-4-2)17-8-5-7-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyVILZXMKREWLJJI-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
6-ethoxy-1,1,1-trifluorononan-5-one
CID 116707742
ethyl 2-[2-(propylamino)ethoxy]pentanoate
CID 106939578
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
diethyl 2-butoxyhexanedioate
CID 141161524
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
CID 82787989
ethyl 2-(5,5,5-trifluoropentylamino)pentanoate
CID 115496244
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl 2-(2-amino-2-ethylbutoxy)pentanoate
CID 106940048
1,1,1-trifluoro-5-pentan-2-yloxypentane
CID 54355138
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutoxy)pentanoate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutoxy)pentanoate (CID 83038838) is ethyl 2-(4,4,4-trifluorobutoxy)pentanoate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutoxy)pentanoate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutoxy)pentanoate is CCCC(OCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutoxy)pentanoate?
The InChIKey is VILZXMKREWLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-3-6-9(10(15)16-4-2)17-8-5-7-11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutoxy)pentanoate?
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate has a molecular weight of 256.26 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutoxy)pentanoate is sourced from PubChem (CID 83038838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).