N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine

C13H13F3N2S — CID 141161789

IUPACN-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine
SMILESCC(Nc1cc[nH]c1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S/c1-9(18-11-6-7-17-8-11)10-2-4-12(5-3-10)19-13(14,15)16/h2-9,17-18H,1H3
InChIKeyMGBXJYGDSLPUJJ-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.80
Rot. Bonds4

About N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine

N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine (PubChem CID 141161789) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine
PubChem CID141161789
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC NameN-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine
SMILESCC(Nc1cc[nH]c1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S/c1-9(18-11-6-7-17-8-11)10-2-4-12(5-3-10)19-13(14,15)16/h2-9,17-18H,1H3
InChIKeyMGBXJYGDSLPUJJ-UHFFFAOYSA-N
XLogP4.80
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-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-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine?
The IUPAC name of N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine (CID 141161789) is N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine.
What is the SMILES notation for N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine?
The canonical SMILES for N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine is CC(Nc1cc[nH]c1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine?
The InChIKey is MGBXJYGDSLPUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-9(18-11-6-7-17-8-11)10-2-4-12(5-3-10)19-13(14,15)16/h2-9,17-18H,1H3.
What are the key properties of N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine?
N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine has a molecular weight of 286.32 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrrol-3-amine is sourced from PubChem (CID 141161789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).