ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate

C10H17F3O4 — CID 172594738

IUPACethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(OC)OC)CC(F)(F)F
InChIInChI=1S/C10H17F3O4/c1-4-17-9(14)7(6-10(11,12)13)5-8(15-2)16-3/h7-8H,4-6H2,1-3H3
InChIKeyVHASKTMRKXWBCG-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate

ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate (PubChem CID 172594738) has the molecular formula C10H17F3O4 and a molecular weight of 258.24 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate
PubChem CID172594738
Molecular FormulaC10H17F3O4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Nameethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(OC)OC)CC(F)(F)F
InChIInChI=1S/C10H17F3O4/c1-4-17-9(14)7(6-10(11,12)13)5-8(15-2)16-3/h7-8H,4-6H2,1-3H3
InChIKeyVHASKTMRKXWBCG-UHFFFAOYSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate (CID 172594738) is ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate is CCOC(=O)C(CC(OC)OC)CC(F)(F)F.
What is the InChIKey of ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate?
The InChIKey is VHASKTMRKXWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O4/c1-4-17-9(14)7(6-10(11,12)13)5-8(15-2)16-3/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate?
ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate has a molecular weight of 258.24 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethoxyethyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 172594738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).