5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole

C19H14BCl2F4NO3 — CID 78116773

IUPAC5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
InChIInChI=1S/C19H14BCl2F4NO3/c1-17(2)11-5-9(3-4-12(11)20(28)29-17)15-8-18(30-27-15,19(24,25)26)10-6-13(21)16(23)14(22)7-10/h3-7,28H,8H2,1-2H3
InChIKeyQKEXQELISPDIMT-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.67
Rot. Bonds2

About 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 78116773) has the molecular formula C19H14BCl2F4NO3 and a molecular weight of 462.04 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID78116773
Molecular FormulaC19H14BCl2F4NO3
Molecular Weight462.04 g/mol
Exact Mass461.04
IUPAC Name5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
InChIInChI=1S/C19H14BCl2F4NO3/c1-17(2)11-5-9(3-4-12(11)20(28)29-17)15-8-18(30-27-15,19(24,25)26)10-6-13(21)16(23)14(22)7-10/h3-7,28H,8H2,1-2H3
InChIKeyQKEXQELISPDIMT-UHFFFAOYSA-N
XLogP4.67
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 78116773) is 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is CC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21.
What is the InChIKey of 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is QKEXQELISPDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BCl2F4NO3/c1-17(2)11-5-9(3-4-12(11)20(28)29-17)15-8-18(30-27-15,19(24,25)26)10-6-13(21)16(23)14(22)7-10/h3-7,28H,8H2,1-2H3.
What are the key properties of 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 462.04 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-fluorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 78116773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).