4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile

C21H16F6N2O2 — CID 162581460

IUPAC4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESC=CC(COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(/C=N/C)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O2/c1-3-15(12-30-16-6-4-13(10-28)18(8-16)20(22,23)24)31-17-7-5-14(11-29-2)19(9-17)21(25,26)27/h3-9,11,15H,1,12H2,2H3/b29-11+
InChIKeyHSSRZQABIDEFMS-VPUKRXIYSA-N
MW442.36 g/mol
LogP5.66
Rot. Bonds7

About 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile

4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 162581460) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID162581460
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESC=CC(COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(/C=N/C)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O2/c1-3-15(12-30-16-6-4-13(10-28)18(8-16)20(22,23)24)31-17-7-5-14(11-29-2)19(9-17)21(25,26)27/h3-9,11,15H,1,12H2,2H3/b29-11+
InChIKeyHSSRZQABIDEFMS-VPUKRXIYSA-N
XLogP5.66
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 162581453
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 11709805
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 143126220
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
CID 90949781

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile (CID 162581460) is 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile is C=CC(COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(/C=N/C)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HSSRZQABIDEFMS-VPUKRXIYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c1-3-15(12-30-16-6-4-13(10-28)18(8-16)20(22,23)24)31-17-7-5-14(11-29-2)19(9-17)21(25,26)27/h3-9,11,15H,1,12H2,2H3/b29-11+.
What are the key properties of 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.36 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162581460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).