N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine

C11H17F3N2S — CID 116617059

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h3,5,9,15H,2,4,6-8H2,1H3
InChIKeyLJYPDDHAIOJUKA-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.24
Rot. Bonds7

About N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 116617059) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID116617059
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h3,5,9,15H,2,4,6-8H2,1H3
InChIKeyLJYPDDHAIOJUKA-UHFFFAOYSA-N
XLogP3.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-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-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine (CID 116617059) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(CCSC(F)(F)F)c1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is LJYPDDHAIOJUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h3,5,9,15H,2,4,6-8H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 266.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 116617059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).