5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11BCl2F3NO3 — CID 71573271

IUPAC5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESOB1OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C17H11BCl2F3NO3/c19-12-4-11(5-13(20)6-12)16(17(21,22)23)7-15(24-27-16)9-1-2-14-10(3-9)8-26-18(14)25/h1-6,25H,7-8H2
InChIKeyXWZQZAWZHMBUCW-UHFFFAOYSA-N
MW415.99 g/mol
LogP3.79
Rot. Bonds2

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

5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71573271) has the molecular formula C17H11BCl2F3NO3 and a molecular weight of 415.99 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71573271
Molecular FormulaC17H11BCl2F3NO3
Molecular Weight415.99 g/mol
Exact Mass415.02
IUPAC Name5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESOB1OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C17H11BCl2F3NO3/c19-12-4-11(5-13(20)6-12)16(17(21,22)23)7-15(24-27-16)9-1-2-14-10(3-9)8-26-18(14)25/h1-6,25H,7-8H2
InChIKeyXWZQZAWZHMBUCW-UHFFFAOYSA-N
XLogP3.79
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazine
CID 58533510
5-(3,5-dichlorophenyl)-3-(3-methyl-4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 89216805
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
5-(3,5-dichlorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 66586130
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid
CID 175393496
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid
CID 175393506

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71573271) is 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is OB1OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is XWZQZAWZHMBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BCl2F3NO3/c19-12-4-11(5-13(20)6-12)16(17(21,22)23)7-15(24-27-16)9-1-2-14-10(3-9)8-26-18(14)25/h1-6,25H,7-8H2.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 415.99 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).