2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid

C18H19F3O3S — CID 70578021

IUPAC2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid
SMILESCCC(CC)(OC(F)(c1sccc1-c1ccccc1)C(F)F)C(=O)O
InChIInChI=1S/C18H19F3O3S/c1-3-17(4-2,16(22)23)24-18(21,15(19)20)14-13(10-11-25-14)12-8-6-5-7-9-12/h5-11,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyKGHKQKIVBAESKO-UHFFFAOYSA-N
MW372.41 g/mol
LogP5.46
Rot. Bonds8

About 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid

2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid (PubChem CID 70578021) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid
PubChem CID70578021
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid
SMILESCCC(CC)(OC(F)(c1sccc1-c1ccccc1)C(F)F)C(=O)O
InChIInChI=1S/C18H19F3O3S/c1-3-17(4-2,16(22)23)24-18(21,15(19)20)14-13(10-11-25-14)12-8-6-5-7-9-12/h5-11,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyKGHKQKIVBAESKO-UHFFFAOYSA-N
XLogP5.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid?
The IUPAC name of 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid (CID 70578021) is 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid?
The canonical SMILES for 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid is CCC(CC)(OC(F)(c1sccc1-c1ccccc1)C(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid?
The InChIKey is KGHKQKIVBAESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-3-17(4-2,16(22)23)24-18(21,15(19)20)14-13(10-11-25-14)12-8-6-5-7-9-12/h5-11,15H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid?
2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid has a molecular weight of 372.41 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[1,2,2-trifluoro-1-(3-phenylthiophen-2-yl)ethoxy]butanoic acid is sourced from PubChem (CID 70578021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).