[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H19BF6O3 — CID 131700774

IUPAC[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19BF6O3/c1-13(2,24)14(3,4)26-17(25)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9,24-25H,1-4H3/b6-5+
InChIKeyYEPZQSLZSPSMKZ-AATRIKPKSA-N
MW384.13 g/mol
LogP4.32
Rot. Bonds5

About [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 131700774) has the molecular formula C16H19BF6O3 and a molecular weight of 384.13 g/mol. Its IUPAC name is [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID131700774
Molecular FormulaC16H19BF6O3
Molecular Weight384.13 g/mol
Exact Mass384.13
IUPAC Name[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19BF6O3/c1-13(2,24)14(3,4)26-17(25)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9,24-25H,1-4H3/b6-5+
InChIKeyYEPZQSLZSPSMKZ-AATRIKPKSA-N
XLogP4.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 131700774) is [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is YEPZQSLZSPSMKZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19BF6O3/c1-13(2,24)14(3,4)26-17(25)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9,24-25H,1-4H3/b6-5+.
What are the key properties of [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 384.13 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 131700774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).