2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

C15H21F3N2S — CID 60973499

IUPAC2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESCCC1CCCN1C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2S/c1-2-12-4-3-9-20(12)14(10-19)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14H,2-4,9-10,19H2,1H3
InChIKeyBAGLFJCHUBIAAP-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.17
Rot. Bonds5

About 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (PubChem CID 60973499) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
PubChem CID60973499
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESCCC1CCCN1C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2S/c1-2-12-4-3-9-20(12)14(10-19)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14H,2-4,9-10,19H2,1H3
InChIKeyBAGLFJCHUBIAAP-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (CID 60973499) is 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is CCC1CCCN1C(CN)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The InChIKey is BAGLFJCHUBIAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-2-12-4-3-9-20(12)14(10-19)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14H,2-4,9-10,19H2,1H3.
What are the key properties of 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine has a molecular weight of 318.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrrolidin-1-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 60973499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).