2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate

C20H22F3N3O2 — CID 20823466

IUPAC2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-4-26(11-12-28-15(3)27)18-9-7-16(8-10-18)24-25-17-6-5-14(2)19(13-17)20(21,22)23/h5-10,13H,4,11-12H2,1-3H3/b25-24+
InChIKeyYFBGGWAAQGTPIW-OCOZRVBESA-N
MW393.41 g/mol
LogP5.82
Rot. Bonds7

About 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate

2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate (PubChem CID 20823466) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
PubChem CID20823466
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-4-26(11-12-28-15(3)27)18-9-7-16(8-10-18)24-25-17-6-5-14(2)19(13-17)20(21,22)23/h5-10,13H,4,11-12H2,1-3H3/b25-24+
InChIKeyYFBGGWAAQGTPIW-OCOZRVBESA-N
XLogP5.82
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate
CID 18793667
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
CID 18716005
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate (CID 20823466) is 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate is CCN(CCOC(C)=O)c1ccc(/N=N/c2ccc(C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate?
The InChIKey is YFBGGWAAQGTPIW-OCOZRVBESA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-4-26(11-12-28-15(3)27)18-9-7-16(8-10-18)24-25-17-6-5-14(2)19(13-17)20(21,22)23/h5-10,13H,4,11-12H2,1-3H3/b25-24+.
What are the key properties of 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate?
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate has a molecular weight of 393.41 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 20823466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).