4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile

C17H15F3N2O2 — CID 56583906

IUPAC4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1OCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c1-23-15-4-2-3-5-16(15)24-9-8-22-13-7-6-12(11-21)14(10-13)17(18,19)20/h2-7,10,22H,8-9H2,1H3
InChIKeyZUDHODPAEIJPIE-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.08
Rot. Bonds6

About 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile

4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56583906) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID56583906
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1OCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c1-23-15-4-2-3-5-16(15)24-9-8-22-13-7-6-12(11-21)14(10-13)17(18,19)20/h2-7,10,22H,8-9H2,1H3
InChIKeyZUDHODPAEIJPIE-UHFFFAOYSA-N
XLogP4.08
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.08
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-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
N-[2-(2-methoxyphenoxy)ethyl]-3-(trifluoromethyl)aniline
CID 54803252
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 56553972
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
CID 133457809
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 56583906) is 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile is COc1ccccc1OCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZUDHODPAEIJPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-23-15-4-2-3-5-16(15)24-9-8-22-13-7-6-12(11-21)14(10-13)17(18,19)20/h2-7,10,22H,8-9H2,1H3.
What are the key properties of 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 336.31 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56583906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).