2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline

C46H47F6N9O4 — CID 157205842

IUPAC2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline
SMILESNc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.OCCN(CCO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.OCCN(CCO)c1ccccc1
InChIInChI=1S/C23H22F3N5O2.C13H10F3N3.C10H15NO2/c24-23(25,26)17-1-3-18(4-2-17)27-28-19-5-7-20(8-6-19)29-30-21-9-11-22(12-10-21)31(13-15-32)14-16-33;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-12,32-33H,13-16H2;1-8H,17H2;1-5,12-13H,6-9H2/b28-27+,30-29+;19-18+;
InChIKeyARIRONRKKOUBPO-GTJKUKAASA-N
MW903.93 g/mol
LogP11.51
Rot. Bonds16

About 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline

2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline (PubChem CID 157205842) has the molecular formula C46H47F6N9O4 and a molecular weight of 903.93 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline
PubChem CID157205842
Molecular FormulaC46H47F6N9O4
Molecular Weight903.93 g/mol
Exact Mass903.37
IUPAC Name2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline
SMILESNc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.OCCN(CCO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.OCCN(CCO)c1ccccc1
InChIInChI=1S/C23H22F3N5O2.C13H10F3N3.C10H15NO2/c24-23(25,26)17-1-3-18(4-2-17)27-28-19-5-7-20(8-6-19)29-30-21-9-11-22(12-10-21)31(13-15-32)14-16-33;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-12,32-33H,13-16H2;1-8H,17H2;1-5,12-13H,6-9H2/b28-27+,30-29+;19-18+;
InChIKeyARIRONRKKOUBPO-GTJKUKAASA-N
XLogP11.51
TPSA187.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.93
LogP ≤ 511.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline?
The IUPAC name of 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline (CID 157205842) is 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline?
The canonical SMILES for 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline is Nc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.OCCN(CCO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.OCCN(CCO)c1ccccc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline?
The InChIKey is ARIRONRKKOUBPO-GTJKUKAASA-N. The full InChI is InChI=1S/C23H22F3N5O2.C13H10F3N3.C10H15NO2/c24-23(25,26)17-1-3-18(4-2-17)27-28-19-5-7-20(8-6-19)29-30-21-9-11-22(12-10-21)31(13-15-32)14-16-33;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-12,32-33H,13-16H2;1-8H,17H2;1-5,12-13H,6-9H2/b28-27+,30-29+;19-18+;.
What are the key properties of 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline?
2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline has a molecular weight of 903.93 g/mol, XLogP of 11.51, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]ethanol;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline is sourced from PubChem (CID 157205842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).