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

C18H11BrCl2F3NO3 — CID 87529950

IUPAC2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr
InChIInChI=1S/C18H11BrCl2F3NO3/c19-8-10-3-9(1-2-14(10)16(26)27)15-7-17(28-25-15,18(22,23)24)11-4-12(20)6-13(21)5-11/h1-6H,7-8H2,(H,26,27)
InChIKeyYNDAKNMUOAFEGN-UHFFFAOYSA-N
MW497.09 g/mol
LogP6.17
Rot. Bonds4

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

2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 87529950) has the molecular formula C18H11BrCl2F3NO3 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
PubChem CID87529950
Molecular FormulaC18H11BrCl2F3NO3
Molecular Weight497.09 g/mol
Exact Mass494.93
IUPAC Name2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr
InChIInChI=1S/C18H11BrCl2F3NO3/c19-8-10-3-9(1-2-14(10)16(26)27)15-7-17(28-25-15,18(22,23)24)11-4-12(20)6-13(21)5-11/h1-6H,7-8H2,(H,26,27)
InChIKeyYNDAKNMUOAFEGN-UHFFFAOYSA-N
XLogP6.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid (CID 87529950) is 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid is O=C(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is YNDAKNMUOAFEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3NO3/c19-8-10-3-9(1-2-14(10)16(26)27)15-7-17(28-25-15,18(22,23)24)11-4-12(20)6-13(21)5-11/h1-6H,7-8H2,(H,26,27).
What are the key properties of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid?
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 497.09 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 87529950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).