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

C16H10Cl3F3N2O — CID 59355663

IUPAC2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
SMILESNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C16H10Cl3F3N2O/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
InChIKeyTYVCDUMMLXFCFY-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.81
Rot. Bonds2

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

2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline (PubChem CID 59355663) has the molecular formula C16H10Cl3F3N2O and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
PubChem CID59355663
Molecular FormulaC16H10Cl3F3N2O
Molecular Weight409.62 g/mol
Exact Mass407.98
IUPAC Name2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline
SMILESNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C16H10Cl3F3N2O/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
InChIKeyTYVCDUMMLXFCFY-UHFFFAOYSA-N
XLogP5.81
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.81
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 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline (CID 59355663) is 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline is Nc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
The InChIKey is TYVCDUMMLXFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F3N2O/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 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline?
2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline has a molecular weight of 409.62 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 59355663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).