4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid

C17H13Cl2F3N2O3 — CID 66783841

IUPAC4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid
SMILESNN1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13Cl2F3N2O3/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(24(23)27-16)9-1-3-10(4-2-9)15(25)26/h1-7,14H,8,23H2,(H,25,26)
InChIKeyMBXKDLIBBFJVSO-UHFFFAOYSA-N
MW421.20 g/mol
LogP4.70
Rot. Bonds3

About 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid

4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid (PubChem CID 66783841) has the molecular formula C17H13Cl2F3N2O3 and a molecular weight of 421.20 g/mol. Its IUPAC name is 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid
PubChem CID66783841
Molecular FormulaC17H13Cl2F3N2O3
Molecular Weight421.20 g/mol
Exact Mass420.03
IUPAC Name4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid
SMILESNN1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13Cl2F3N2O3/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(24(23)27-16)9-1-3-10(4-2-9)15(25)26/h1-7,14H,8,23H2,(H,25,26)
InChIKeyMBXKDLIBBFJVSO-UHFFFAOYSA-N
XLogP4.70
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid (CID 66783841) is 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid is NN1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid?
The InChIKey is MBXKDLIBBFJVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O3/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(24(23)27-16)9-1-3-10(4-2-9)15(25)26/h1-7,14H,8,23H2,(H,25,26).
What are the key properties of 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid?
4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid has a molecular weight of 421.20 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 66783841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).