N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline

C17H17F3N4O2 — CID 101079120

IUPACN,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c1-3-23(4-2)16-10-7-13(11-15(16)17(18,19)20)22-21-12-5-8-14(9-6-12)24(25)26/h5-11H,3-4H2,1-2H3/b22-21+
InChIKeyDGLKQZZRZHASCU-QURGRASLSA-N
MW366.34 g/mol
LogP5.88
Rot. Bonds6

About N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline

N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline (PubChem CID 101079120) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline
PubChem CID101079120
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC NameN,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c1-3-23(4-2)16-10-7-13(11-15(16)17(18,19)20)22-21-12-5-8-14(9-6-12)24(25)26/h5-11H,3-4H2,1-2H3/b22-21+
InChIKeyDGLKQZZRZHASCU-QURGRASLSA-N
XLogP5.88
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.88
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
methyl-(4-nitrophenyl)diazene
CID 20760343
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
(4-nitrophenyl)-phenyldiazene
CID 17222
3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine
CID 102149168

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline (CID 101079120) is N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline is CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F.
What is the InChIKey of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline?
The InChIKey is DGLKQZZRZHASCU-QURGRASLSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-3-23(4-2)16-10-7-13(11-15(16)17(18,19)20)22-21-12-5-8-14(9-6-12)24(25)26/h5-11H,3-4H2,1-2H3/b22-21+.
What are the key properties of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline?
N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline has a molecular weight of 366.34 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 101079120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).