N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine

C13H16F3N3O — CID 66413562

IUPACN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
SMILESCNCc1cn(CCOCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H16F3N3O/c1-17-7-10-8-19(5-6-20-9-13(14,15)16)12-11(10)3-2-4-18-12/h2-4,8,17H,5-7,9H2,1H3
InChIKeyONBDJPNKJZQRIQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.33
Rot. Bonds6

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

N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine (PubChem CID 66413562) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
PubChem CID66413562
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
SMILESCNCc1cn(CCOCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H16F3N3O/c1-17-7-10-8-19(5-6-20-9-13(14,15)16)12-11(10)3-2-4-18-12/h2-4,8,17H,5-7,9H2,1H3
InChIKeyONBDJPNKJZQRIQ-UHFFFAOYSA-N
XLogP2.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine (CID 66413562) is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine is CNCc1cn(CCOCC(F)(F)F)c2ncccc12.
What is the InChIKey of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The InChIKey is ONBDJPNKJZQRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-17-7-10-8-19(5-6-20-9-13(14,15)16)12-11(10)3-2-4-18-12/h2-4,8,17H,5-7,9H2,1H3.
What are the key properties of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine has a molecular weight of 287.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 66413562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).