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

C18H15Cl2F3N2O — CID 59355628

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1N
InChIInChI=1S/C18H15Cl2F3N2O/c1-2-10-3-4-11(5-15(10)24)16-9-17(26-25-16,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9,24H2,1H3
InChIKeyMEOORNUOLGXRLT-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.72
Rot. Bonds3

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline (PubChem CID 59355628) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline
PubChem CID59355628
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1N
InChIInChI=1S/C18H15Cl2F3N2O/c1-2-10-3-4-11(5-15(10)24)16-9-17(26-25-16,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9,24H2,1H3
InChIKeyMEOORNUOLGXRLT-UHFFFAOYSA-N
XLogP5.72
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline (CID 59355628) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline is CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1N.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline?
The InChIKey is MEOORNUOLGXRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-2-10-3-4-11(5-15(10)24)16-9-17(26-25-16,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9,24H2,1H3.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline has a molecular weight of 403.23 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylaniline is sourced from PubChem (CID 59355628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).