4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol

C21H13F6NO4 — CID 15019894

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H13F6NO4/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)32-18-11-5-15(6-12-18)28(30)31/h1-12,29H
InChIKeyCMVUEJSCBPDSBR-UHFFFAOYSA-N
MW457.33 g/mol
LogP6.50
Rot. Bonds5

About 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol

4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol (PubChem CID 15019894) has the molecular formula C21H13F6NO4 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol
PubChem CID15019894
Molecular FormulaC21H13F6NO4
Molecular Weight457.33 g/mol
Exact Mass457.07
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H13F6NO4/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)32-18-11-5-15(6-12-18)28(30)31/h1-12,29H
InChIKeyCMVUEJSCBPDSBR-UHFFFAOYSA-N
XLogP6.50
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol 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

Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-
CID 94652
Benzene, 1,1'-(1-methylethylidene)bis[4-(4-nitrophenoxy)-
CID 88635
4-(4-Nitrophenoxy)-1,1'-biphenyl
CID 240864
1-Tert-butyl-4-(4-nitrophenoxy)benzene
CID 3783522
1-(4-Nitrophenoxy)-4-{1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl}benzene
CID 3090038
4-[2-[4-(4-Aminophenoxy)phenyl]propan-2-yl]phenol
CID 4399393
1-Nitro-4-(4-(trifluoromethyl)phenoxy)benzene
CID 624881
1-(4-Nitrophenoxy)-3-(trifluoromethyl)benzene
CID 243309
1,2,4,5-Tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene
CID 2189292
2-Nitro-1-[4-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzene
CID 145987750
1-[4-[[4-(2-Methoxyethyl)phenoxy]methyl]phenyl]-2-nitro-4-(trifluoromethyl)benzene
CID 145991263
2,2-Bis[4-(4-nitrophenoxy)phenyl]hexafluoropropane
CID 2736051

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol (CID 15019894) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol is O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol?
The InChIKey is CMVUEJSCBPDSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO4/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)32-18-11-5-15(6-12-18)28(30)31/h1-12,29H.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol?
4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol has a molecular weight of 457.33 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]phenol is sourced from PubChem (CID 15019894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).