[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

C14H19F3N2OS — CID 71980842

IUPAC[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCCN(CC1CCN(C(=O)c2ccsc2)C1)CC(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-2-18(10-14(15,16)17)7-11-3-5-19(8-11)13(20)12-4-6-21-9-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3
InChIKeyXMKBQWLKGQYYAJ-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.09
Rot. Bonds5

About [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 71980842) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID71980842
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCCN(CC1CCN(C(=O)c2ccsc2)C1)CC(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-2-18(10-14(15,16)17)7-11-3-5-19(8-11)13(20)12-4-6-21-9-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3
InChIKeyXMKBQWLKGQYYAJ-UHFFFAOYSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 71980842) is [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is CCN(CC1CCN(C(=O)c2ccsc2)C1)CC(F)(F)F.
What is the InChIKey of [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is XMKBQWLKGQYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-2-18(10-14(15,16)17)7-11-3-5-19(8-11)13(20)12-4-6-21-9-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3.
What are the key properties of [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 320.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 71980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).