4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile

C13H11F3N4O — CID 64897487

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCCOCC(F)(F)F
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-21-6-5-18-12-9-3-1-2-4-10(9)19-20-11(12)7-17/h1-4H,5-6,8H2,(H,18,19)
InChIKeyTYBKYZOXBMWYOK-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.49
Rot. Bonds5

About 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile

4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile (PubChem CID 64897487) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile
PubChem CID64897487
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCCOCC(F)(F)F
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-21-6-5-18-12-9-3-1-2-4-10(9)19-20-11(12)7-17/h1-4H,5-6,8H2,(H,18,19)
InChIKeyTYBKYZOXBMWYOK-UHFFFAOYSA-N
XLogP2.49
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile (CID 64897487) is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1NCCOCC(F)(F)F.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The InChIKey is TYBKYZOXBMWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)8-21-6-5-18-12-9-3-1-2-4-10(9)19-20-11(12)7-17/h1-4H,5-6,8H2,(H,18,19).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile has a molecular weight of 296.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile is sourced from PubChem (CID 64897487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).