4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol

C24H21F3N2O6 — CID 141179078

IUPAC4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
SMILESCC(C)(C)c1cccc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O6/c1-22(2,3)14-5-4-6-15(11-14)23(24(25,26)27,16-7-9-20(30)18(12-16)28(32)33)17-8-10-21(31)19(13-17)29(34)35/h4-13,30-31H,1-3H3
InChIKeyYFTHICIRKSPAOZ-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.11
Rot. Bonds5

About 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol

4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol (PubChem CID 141179078) has the molecular formula C24H21F3N2O6 and a molecular weight of 490.43 g/mol. Its IUPAC name is 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
PubChem CID141179078
Molecular FormulaC24H21F3N2O6
Molecular Weight490.43 g/mol
Exact Mass490.14
IUPAC Name4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
SMILESCC(C)(C)c1cccc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O6/c1-22(2,3)14-5-4-6-15(11-14)23(24(25,26)27,16-7-9-20(30)18(12-16)28(32)33)17-8-10-21(31)19(13-17)29(34)35/h4-13,30-31H,1-3H3
InChIKeyYFTHICIRKSPAOZ-UHFFFAOYSA-N
XLogP6.11
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol 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

2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol
CID 139934179
4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
CID 19356840
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292
4-tert-butyl-2-nitrophenolate
CID 101202828
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
ethane;2-nitro-4-phenylphenol
CID 142062484
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
azane;2,4-dinitrophenol;hydrate
CID 174664401
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
2-nitro-4-phenylphenol
CID 13447
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol?
The IUPAC name of 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol (CID 141179078) is 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol.
What is the SMILES notation for 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol?
The canonical SMILES for 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol is CC(C)(C)c1cccc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)F)c1.
What is the InChIKey of 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol?
The InChIKey is YFTHICIRKSPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6/c1-22(2,3)14-5-4-6-15(11-14)23(24(25,26)27,16-7-9-20(30)18(12-16)28(32)33)17-8-10-21(31)19(13-17)29(34)35/h4-13,30-31H,1-3H3.
What are the key properties of 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol?
4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol has a molecular weight of 490.43 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol is sourced from PubChem (CID 141179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).