N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine

C12H19F3N2O — CID 79108451

IUPACN-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-3-4-11(16-2)10-5-6-17(9-10)7-8-18-12(13,14)15/h5-6,9,11,16H,3-4,7-8H2,1-2H3
InChIKeyUKESMWGGYFZOIA-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.09
Rot. Bonds7

About N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108451) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108451
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-3-4-11(16-2)10-5-6-17(9-10)7-8-18-12(13,14)15/h5-6,9,11,16H,3-4,7-8H2,1-2H3
InChIKeyUKESMWGGYFZOIA-UHFFFAOYSA-N
XLogP3.09
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine (CID 79108451) is N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(CCOC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is UKESMWGGYFZOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-3-4-11(16-2)10-5-6-17(9-10)7-8-18-12(13,14)15/h5-6,9,11,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 264.29 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).