4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile

C13H15F3N2O — CID 61490433

IUPAC4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
SMILESCC(NCCOCC(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H15F3N2O/c1-10(12-4-2-11(8-17)3-5-12)18-6-7-19-9-13(14,15)16/h2-5,10,18H,6-7,9H2,1H3
InChIKeyLNVJQEPPDWTANZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.79
Rot. Bonds6

About 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile

4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile (PubChem CID 61490433) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
PubChem CID61490433
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
SMILESCC(NCCOCC(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H15F3N2O/c1-10(12-4-2-11(8-17)3-5-12)18-6-7-19-9-13(14,15)16/h2-5,10,18H,6-7,9H2,1H3
InChIKeyLNVJQEPPDWTANZ-UHFFFAOYSA-N
XLogP2.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
CID 63828539
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107094213
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile (CID 61490433) is 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile is CC(NCCOCC(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile?
The InChIKey is LNVJQEPPDWTANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-10(12-4-2-11(8-17)3-5-12)18-6-7-19-9-13(14,15)16/h2-5,10,18H,6-7,9H2,1H3.
What are the key properties of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile?
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 61490433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).