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

C12H16F3O2S- — CID 150114543

IUPAC2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate
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)/p-1
InChIKeyDXYRAFWUCMOZRV-UHFFFAOYSA-M
MW281.32 g/mol
LogP2.74
Rot. Bonds4

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

2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate (PubChem CID 150114543) has the molecular formula C12H16F3O2S- and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate.

Molecular Properties

Compound Name2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate
PubChem CID150114543
Molecular FormulaC12H16F3O2S-
Molecular Weight281.32 g/mol
Exact Mass281.08
IUPAC Name2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate
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)/p-1
InChIKeyDXYRAFWUCMOZRV-UHFFFAOYSA-M
XLogP2.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetic acid
CID 150114544
Methyl 2-(4-tert-butyl-2,3-dihydrothiophen-3-yl)acetate
CID 13351270

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate?
The IUPAC name of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate (CID 150114543) is 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate.
What is the SMILES notation for 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate?
The canonical SMILES for 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate 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]acetate?
The InChIKey is DXYRAFWUCMOZRV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate?
2-[3-ethyl-3-propan-2-yl-4-(trifluoromethyl)-2H-thiophen-2-yl]acetate has a molecular weight of 281.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]acetate is sourced from PubChem (CID 150114543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).