N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine

C11H17F3N2O — CID 114196004

IUPACN-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C11H17F3N2O/c1-9-10(7-15-2)3-4-16(9)5-6-17-8-11(12,13)14/h3-4,15H,5-8H2,1-2H3
InChIKeyZECHCQMXBIRIRL-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.09
Rot. Bonds6

About N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine

N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (PubChem CID 114196004) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
PubChem CID114196004
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC NameN-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C11H17F3N2O/c1-9-10(7-15-2)3-4-16(9)5-6-17-8-11(12,13)14/h3-4,15H,5-8H2,1-2H3
InChIKeyZECHCQMXBIRIRL-UHFFFAOYSA-N
XLogP2.09
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (CID 114196004) is N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is CNCc1ccn(CCOCC(F)(F)F)c1C.
What is the InChIKey of N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The InChIKey is ZECHCQMXBIRIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-9-10(7-15-2)3-4-16(9)5-6-17-8-11(12,13)14/h3-4,15H,5-8H2,1-2H3.
What are the key properties of N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine has a molecular weight of 250.26 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 114196004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).