2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H16F3NOS — CID 116572970

IUPAC2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCc1ccc(CC(=O)C2(C(F)(F)F)CCNC2)s1
InChIInChI=1S/C13H16F3NOS/c1-2-9-3-4-10(19-9)7-11(18)12(13(14,15)16)5-6-17-8-12/h3-4,17H,2,5-8H2,1H3
InChIKeyBMEJAOAOOVHYIC-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.96
Rot. Bonds4

About 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572970) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572970
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCc1ccc(CC(=O)C2(C(F)(F)F)CCNC2)s1
InChIInChI=1S/C13H16F3NOS/c1-2-9-3-4-10(19-9)7-11(18)12(13(14,15)16)5-6-17-8-12/h3-4,17H,2,5-8H2,1H3
InChIKeyBMEJAOAOOVHYIC-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572970) is 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is CCc1ccc(CC(=O)C2(C(F)(F)F)CCNC2)s1.
What is the InChIKey of 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is BMEJAOAOOVHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-2-9-3-4-10(19-9)7-11(18)12(13(14,15)16)5-6-17-8-12/h3-4,17H,2,5-8H2,1H3.
What are the key properties of 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 291.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylthiophen-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).