N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine

C12H12F3N3O — CID 63827735

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine
SMILESFC(F)(F)COCCNc1cnnc2ccccc12
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8-19-6-5-16-11-7-17-18-10-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,16,18)
InChIKeyFPFOBMYALBPXBD-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.62
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine (PubChem CID 63827735) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine
PubChem CID63827735
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine
SMILESFC(F)(F)COCCNc1cnnc2ccccc12
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8-19-6-5-16-11-7-17-18-10-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,16,18)
InChIKeyFPFOBMYALBPXBD-UHFFFAOYSA-N
XLogP2.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.62
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-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine (CID 63827735) is N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine is FC(F)(F)COCCNc1cnnc2ccccc12.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine?
The InChIKey is FPFOBMYALBPXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)8-19-6-5-16-11-7-17-18-10-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,16,18).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine has a molecular weight of 271.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine is sourced from PubChem (CID 63827735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).