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

C16H11Cl2F3N2O — CID 58223548

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-1-3-13(22)4-2-9/h1-7H,8,22H2
InChIKeyRGLPERUDXUDXQY-UHFFFAOYSA-N
MW375.18 g/mol
LogP5.16
Rot. Bonds2

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline (PubChem CID 58223548) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
PubChem CID58223548
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-1-3-13(22)4-2-9/h1-7H,8,22H2
InChIKeyRGLPERUDXUDXQY-UHFFFAOYSA-N
XLogP5.16
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.18
LogP ≤ 55.16
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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline (CID 58223548) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline is Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The InChIKey is RGLPERUDXUDXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-1-3-13(22)4-2-9/h1-7H,8,22H2.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline has a molecular weight of 375.18 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 58223548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).