2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid

C12H17F3O2S — CID 150114544

IUPAC2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid
SMILESCCC1(C(C)C)C(C(F)(F)F)=CSC1CC(=O)O
InChIInChI=1S/C12H17F3O2S/c1-4-11(7(2)3)8(12(13,14)15)6-18-9(11)5-10(16)17/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyDXYRAFWUCMOZRV-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.08
Rot. Bonds4

About 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid

2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid (PubChem CID 150114544) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid
PubChem CID150114544
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid
SMILESCCC1(C(C)C)C(C(F)(F)F)=CSC1CC(=O)O
InChIInChI=1S/C12H17F3O2S/c1-4-11(7(2)3)8(12(13,14)15)6-18-9(11)5-10(16)17/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyDXYRAFWUCMOZRV-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid (CID 150114544) is 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid is CCC1(C(C)C)C(C(F)(F)F)=CSC1CC(=O)O.
What is the InChIKey of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid?
The InChIKey is DXYRAFWUCMOZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c1-4-11(7(2)3)8(12(13,14)15)6-18-9(11)5-10(16)17/h6-7,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid?
2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid has a molecular weight of 282.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid is sourced from PubChem (CID 150114544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).