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

C12H19F3N2S — CID 116617062

IUPAC2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)16-8-10-4-5-17(9-10)6-7-18-12(13,14)15/h4-5,9,16H,6-8H2,1-3H3
InChIKeyLNUBVJRMEXXJNC-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.63
Rot. Bonds5

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

2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine (PubChem CID 116617062) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
PubChem CID116617062
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC Name2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccn(CCSC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)16-8-10-4-5-17(9-10)6-7-18-12(13,14)15/h4-5,9,16H,6-8H2,1-3H3
InChIKeyLNUBVJRMEXXJNC-UHFFFAOYSA-N
XLogP3.63
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine (CID 116617062) is 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine is CC(C)(C)NCc1ccn(CCSC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
The InChIKey is LNUBVJRMEXXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-11(2,3)16-8-10-4-5-17(9-10)6-7-18-12(13,14)15/h4-5,9,16H,6-8H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine?
2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine has a molecular weight of 280.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 116617062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).