N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H14F3N3O — CID 66416266

IUPACN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1c[nH]c2ncccc12
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)8-19-5-4-16-6-9-7-18-11-10(9)2-1-3-17-11/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyGWUVYPMSHBHHFO-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.23
Rot. Bonds6

About N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 66416266) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID66416266
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC NameN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1c[nH]c2ncccc12
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)8-19-5-4-16-6-9-7-18-11-10(9)2-1-3-17-11/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyGWUVYPMSHBHHFO-UHFFFAOYSA-N
XLogP2.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 66416266) is N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCc1c[nH]c2ncccc12.
What is the InChIKey of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is GWUVYPMSHBHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)8-19-5-4-16-6-9-7-18-11-10(9)2-1-3-17-11/h1-3,7,16H,4-6,8H2,(H,17,18).
What are the key properties of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 273.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 66416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).