N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H21F3N2S — CID 62841611

IUPACN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CN1CCC(CNC2CCCc3sccc32)C1
InChIInChI=1S/C15H21F3N2S/c16-15(17,18)10-20-6-4-11(9-20)8-19-13-2-1-3-14-12(13)5-7-21-14/h5,7,11,13,19H,1-4,6,8-10H2
InChIKeyAYPPPBRYBXPXFB-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.60
Rot. Bonds4

About N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841611) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841611
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CN1CCC(CNC2CCCc3sccc32)C1
InChIInChI=1S/C15H21F3N2S/c16-15(17,18)10-20-6-4-11(9-20)8-19-13-2-1-3-14-12(13)5-7-21-14/h5,7,11,13,19H,1-4,6,8-10H2
InChIKeyAYPPPBRYBXPXFB-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841611) is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CN1CCC(CNC2CCCc3sccc32)C1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is AYPPPBRYBXPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c16-15(17,18)10-20-6-4-11(9-20)8-19-13-2-1-3-14-12(13)5-7-21-14/h5,7,11,13,19H,1-4,6,8-10H2.
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 318.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).