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

C11H17F3N2S — CID 116617060

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2S/c1-9(2)15-7-10-3-4-16(8-10)5-6-17-11(12,13)14/h3-4,8-9,15H,5-7H2,1-2H3
InChIKeyCJOOTERYBPREBC-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.24
Rot. Bonds6

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

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine (PubChem CID 116617060) 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-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
PubChem CID116617060
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2S/c1-9(2)15-7-10-3-4-16(8-10)5-6-17-11(12,13)14/h3-4,8-9,15H,5-7H2,1-2H3
InChIKeyCJOOTERYBPREBC-UHFFFAOYSA-N
XLogP3.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine (CID 116617060) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine is CC(C)NCc1ccn(CCSC(F)(F)F)c1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The InChIKey is CJOOTERYBPREBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-9(2)15-7-10-3-4-16(8-10)5-6-17-11(12,13)14/h3-4,8-9,15H,5-7H2,1-2H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine has a molecular weight of 266.33 g/mol, XLogP of 3.24, 6 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-2-amine is sourced from PubChem (CID 116617060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).