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

C16H10Cl2F4N2O — CID 59355644

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline
SMILESNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C16H10Cl2F4N2O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(24-25-15)8-1-2-12(19)13(23)3-8/h1-6H,7,23H2
InChIKeyGWTAXUXYGIQRBN-UHFFFAOYSA-N
MW393.17 g/mol
LogP5.30
Rot. Bonds2

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline (PubChem CID 59355644) has the molecular formula C16H10Cl2F4N2O and a molecular weight of 393.17 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline
PubChem CID59355644
Molecular FormulaC16H10Cl2F4N2O
Molecular Weight393.17 g/mol
Exact Mass392.01
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline
SMILESNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C16H10Cl2F4N2O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(24-25-15)8-1-2-12(19)13(23)3-8/h1-6H,7,23H2
InChIKeyGWTAXUXYGIQRBN-UHFFFAOYSA-N
XLogP5.30
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.17
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline (CID 59355644) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline is Nc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline?
The InChIKey is GWTAXUXYGIQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N2O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(24-25-15)8-1-2-12(19)13(23)3-8/h1-6H,7,23H2.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoroaniline has a molecular weight of 393.17 g/mol, XLogP of 5.30, 2 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-fluoroaniline is sourced from PubChem (CID 59355644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).