3,3-diethoxy-4,4,4-trifluorobutanoic acid

C8H13F3O4 — CID 171692237

IUPAC3,3-diethoxy-4,4,4-trifluorobutanoic acid
SMILESCCOC(CC(=O)O)(OCC)C(F)(F)F
InChIInChI=1S/C8H13F3O4/c1-3-14-7(15-4-2,5-6(12)13)8(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyWSYZRDCDFNEQFZ-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.79
Rot. Bonds6

About 3,3-diethoxy-4,4,4-trifluorobutanoic acid

3,3-diethoxy-4,4,4-trifluorobutanoic acid (PubChem CID 171692237) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 3,3-diethoxy-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3,3-diethoxy-4,4,4-trifluorobutanoic acid
PubChem CID171692237
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Name3,3-diethoxy-4,4,4-trifluorobutanoic acid
SMILESCCOC(CC(=O)O)(OCC)C(F)(F)F
InChIInChI=1S/C8H13F3O4/c1-3-14-7(15-4-2,5-6(12)13)8(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyWSYZRDCDFNEQFZ-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-3-Hydroxybutyric acid, trifluoroacetate
CID 91694718
3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
(+/-)-3-Hydroxybutyric acid, heptafluorobutyrate
CID 91691570
Ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate
CID 132579779
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
CID 132579782
Butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate
CID 134998175
Methyl 4,4-difluoro-3,3-dihydroxybutanoate
CID 13179262
Methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate
CID 13179268
Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
CID 13179269
Methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate
CID 13179274
Ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxybutanoate
CID 13879197
4,4,4-Trifluoro-3,3-dimethoxybutanoic acid
CID 14226379

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3,3-diethoxy-4,4,4-trifluorobutanoic acid (CID 171692237) is 3,3-diethoxy-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3,3-diethoxy-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3,3-diethoxy-4,4,4-trifluorobutanoic acid is CCOC(CC(=O)O)(OCC)C(F)(F)F.
What is the InChIKey of 3,3-diethoxy-4,4,4-trifluorobutanoic acid?
The InChIKey is WSYZRDCDFNEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4/c1-3-14-7(15-4-2,5-6(12)13)8(9,10)11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 3,3-diethoxy-4,4,4-trifluorobutanoic acid?
3,3-diethoxy-4,4,4-trifluorobutanoic acid has a molecular weight of 230.18 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 171692237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).