4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile

C18H15F3N2O2 — CID 133457809

IUPAC4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCOc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2/c1-12(24)13-6-7-14(11-22)16(10-13)23-8-9-25-17-5-3-2-4-15(17)18(19,20)21/h2-7,10,23H,8-9H2,1H3
InChIKeyCKOVKMBGQLMJFR-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.27
Rot. Bonds6

About 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile

4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile (PubChem CID 133457809) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
PubChem CID133457809
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCOc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2/c1-12(24)13-6-7-14(11-22)16(10-13)23-8-9-25-17-5-3-2-4-15(17)18(19,20)21/h2-7,10,23H,8-9H2,1H3
InChIKeyCKOVKMBGQLMJFR-UHFFFAOYSA-N
XLogP4.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.27
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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Related Compounds

4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
2-fluoro-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505393
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
CID 133458146
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile (CID 133457809) is 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCOc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile?
The InChIKey is CKOVKMBGQLMJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-12(24)13-6-7-14(11-22)16(10-13)23-8-9-25-17-5-3-2-4-15(17)18(19,20)21/h2-7,10,23H,8-9H2,1H3.
What are the key properties of 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile?
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile has a molecular weight of 348.32 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile is sourced from PubChem (CID 133457809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).