5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol

C16H9Cl2F3N2O4 — CID 91414480

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1O
InChIInChI=1S/C16H9Cl2F3N2O4/c17-10-4-9(5-11(18)6-10)15(16(19,20)21)7-12(22-27-15)8-1-2-13(23(25)26)14(24)3-8/h1-7,22,24H
InChIKeySTXLEYXUCQOUIU-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.94
Rot. Bonds3

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol (PubChem CID 91414480) has the molecular formula C16H9Cl2F3N2O4 and a molecular weight of 421.16 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol
PubChem CID91414480
Molecular FormulaC16H9Cl2F3N2O4
Molecular Weight421.16 g/mol
Exact Mass419.99
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1O
InChIInChI=1S/C16H9Cl2F3N2O4/c17-10-4-9(5-11(18)6-10)15(16(19,20)21)7-12(22-27-15)8-1-2-13(23(25)26)14(24)3-8/h1-7,22,24H
InChIKeySTXLEYXUCQOUIU-UHFFFAOYSA-N
XLogP4.94
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
5-(3,5-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90721070
5-(4-chlorophenyl)-2-nitrophenol
CID 165357612
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 123746720
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 123614261
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123962163
2-nitro-5-sulfanylphenol
CID 57204619

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol (CID 91414480) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol is O=[N+]([O-])c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1O.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol?
The InChIKey is STXLEYXUCQOUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O4/c17-10-4-9(5-11(18)6-10)15(16(19,20)21)7-12(22-27-15)8-1-2-13(23(25)26)14(24)3-8/h1-7,22,24H.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol has a molecular weight of 421.16 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-nitrophenol is sourced from PubChem (CID 91414480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).