[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate

C17H19FO2S — CID 135157818

IUPAC[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H19FO2S/c1-16(2,3)15(19)20-17(4,14-6-5-11-21-14)12-7-9-13(18)10-8-12/h5-11H,1-4H3
InChIKeyYMKUINMVZAGROH-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.74
Rot. Bonds3

About [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate

[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate (PubChem CID 135157818) has the molecular formula C17H19FO2S and a molecular weight of 306.40 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate
PubChem CID135157818
Molecular FormulaC17H19FO2S
Molecular Weight306.40 g/mol
Exact Mass306.11
IUPAC Name[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H19FO2S/c1-16(2,3)15(19)20-17(4,14-6-5-11-21-14)12-7-9-13(18)10-8-12/h5-11H,1-4H3
InChIKeyYMKUINMVZAGROH-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate (CID 135157818) is [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C)(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate?
The InChIKey is YMKUINMVZAGROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO2S/c1-16(2,3)15(19)20-17(4,14-6-5-11-21-14)12-7-9-13(18)10-8-12/h5-11H,1-4H3.
What are the key properties of [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate?
[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135157818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).