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

C10H15F3N2O — CID 66405496

IUPACN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2O/c1-14-6-9-2-3-15(7-9)4-5-16-8-10(11,12)13/h2-3,7,14H,4-6,8H2,1H3
InChIKeySGUNSJMOZFLXOE-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.79
Rot. Bonds6

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

N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (PubChem CID 66405496) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
PubChem CID66405496
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2O/c1-14-6-9-2-3-15(7-9)4-5-16-8-10(11,12)13/h2-3,7,14H,4-6,8H2,1H3
InChIKeySGUNSJMOZFLXOE-UHFFFAOYSA-N
XLogP1.79
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.79
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-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (CID 66405496) is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is CNCc1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The InChIKey is SGUNSJMOZFLXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-14-6-9-2-3-15(7-9)4-5-16-8-10(11,12)13/h2-3,7,14H,4-6,8H2,1H3.
What are the key properties of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine has a molecular weight of 236.24 g/mol, XLogP of 1.79, 6 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-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 66405496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).