[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate

C20H15Cl2F3N2O3 — CID 91552370

IUPAC[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate
SMILESCC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C
InChIInChI=1S/C20H15Cl2F3N2O3/c1-11-5-13(3-4-14(11)10-26-29-12(2)28)18-9-19(30-27-18,20(23,24)25)15-6-16(21)8-17(22)7-15/h3-10,27H,1-2H3
InChIKeyUBFWYLINKZCVAF-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.53
Rot. Bonds4

About [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate

[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate (PubChem CID 91552370) has the molecular formula C20H15Cl2F3N2O3 and a molecular weight of 459.25 g/mol. Its IUPAC name is [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate
PubChem CID91552370
Molecular FormulaC20H15Cl2F3N2O3
Molecular Weight459.25 g/mol
Exact Mass458.04
IUPAC Name[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate
SMILESCC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C
InChIInChI=1S/C20H15Cl2F3N2O3/c1-11-5-13(3-4-14(11)10-26-29-12(2)28)18-9-19(30-27-18,20(23,24)25)15-6-16(21)8-17(22)7-15/h3-10,27H,1-2H3
InChIKeyUBFWYLINKZCVAF-UHFFFAOYSA-N
XLogP5.53
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Aminomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydro-isoxazole
CID 44628234
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzylamine
CID 67356224
1-{4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylphenyl}methanamine
CID 68516375
3-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-benzylamine hydrochloride
CID 86673644
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 86673645
1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine
CID 89203475
1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N,2-N-dimethylprop-2-ene-1,2-diamine
CID 89203476
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 90737016
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90737890
N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methoxy]acetamide
CID 90825822
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 90841079
5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940311

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate?
The IUPAC name of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate (CID 91552370) is [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate.
What is the SMILES notation for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate?
The canonical SMILES for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate is CC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C.
What is the InChIKey of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate?
The InChIKey is UBFWYLINKZCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3/c1-11-5-13(3-4-14(11)10-26-29-12(2)28)18-9-19(30-27-18,20(23,24)25)15-6-16(21)8-17(22)7-15/h3-10,27H,1-2H3.
What are the key properties of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate?
[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate has a molecular weight of 459.25 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate is sourced from PubChem (CID 91552370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).