2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C13H14F3N3O — CID 60968938

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCOCC(F)(F)F)CCC2
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-20-5-4-18-12-10(7-17)6-9-2-1-3-11(9)19-12/h6H,1-5,8H2,(H,18,19)
InChIKeyYLVQMQYJNHPTED-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 60968938) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID60968938
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCOCC(F)(F)F)CCC2
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-20-5-4-18-12-10(7-17)6-9-2-1-3-11(9)19-12/h6H,1-5,8H2,(H,18,19)
InChIKeyYLVQMQYJNHPTED-UHFFFAOYSA-N
XLogP2.43
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.43
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 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 60968938) is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1NCCOCC(F)(F)F)CCC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is YLVQMQYJNHPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)8-20-5-4-18-12-10(7-17)6-9-2-1-3-11(9)19-12/h6H,1-5,8H2,(H,18,19).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 60968938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).