(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H16BF2NO3 — CID 154809973

IUPAC(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C13H16BF2NO3/c1-12(2,18)13(3,4)20-14(19)8-5-10(15)9(7-17)11(16)6-8/h5-6,18-19H,1-4H3
InChIKeyFJBCUXBMIDTGFO-UHFFFAOYSA-N
MW283.08 g/mol
LogP1.09
Rot. Bonds4

About (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 154809973) has the molecular formula C13H16BF2NO3 and a molecular weight of 283.08 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID154809973
Molecular FormulaC13H16BF2NO3
Molecular Weight283.08 g/mol
Exact Mass283.12
IUPAC Name(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C13H16BF2NO3/c1-12(2,18)13(3,4)20-14(19)8-5-10(15)9(7-17)11(16)6-8/h5-6,18-19H,1-4H3
InChIKeyFJBCUXBMIDTGFO-UHFFFAOYSA-N
XLogP1.09
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2734625
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2760590
2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3570229
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
CID 11208698
2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 11402361
4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 22180788
4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426612
5-Fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 22180790
2-Cyano-3-fluorophenylboronic acid pinacol ester
CID 22273603
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 44755210
2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzeneacetonitrile
CID 59535051
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 59535276

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 154809973) is (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)c(C#N)c(F)c1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is FJBCUXBMIDTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF2NO3/c1-12(2,18)13(3,4)20-14(19)8-5-10(15)9(7-17)11(16)6-8/h5-6,18-19H,1-4H3.
What are the key properties of (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 283.08 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 154809973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).