[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C19H31BFNO3 — CID 56844629

IUPAC[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1CNC1CCCCC1
InChIInChI=1S/C19H31BFNO3/c1-18(2,23)19(3,4)25-20(24)17-12-15(21)11-10-14(17)13-22-16-8-6-5-7-9-16/h10-12,16,22-24H,5-9,13H2,1-4H3
InChIKeyWSZPMWKSBUZNIN-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.50
Rot. Bonds7

About [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844629) has the molecular formula C19H31BFNO3 and a molecular weight of 351.27 g/mol. Its IUPAC name is [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844629
Molecular FormulaC19H31BFNO3
Molecular Weight351.27 g/mol
Exact Mass351.24
IUPAC Name[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1CNC1CCCCC1
InChIInChI=1S/C19H31BFNO3/c1-18(2,23)19(3,4)25-20(24)17-12-15(21)11-10-14(17)13-22-16-8-6-5-7-9-16/h10-12,16,22-24H,5-9,13H2,1-4H3
InChIKeyWSZPMWKSBUZNIN-UHFFFAOYSA-N
XLogP2.50
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844629) is [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1CNC1CCCCC1.
What is the InChIKey of [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WSZPMWKSBUZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BFNO3/c1-18(2,23)19(3,4)25-20(24)17-12-15(21)11-10-14(17)13-22-16-8-6-5-7-9-16/h10-12,16,22-24H,5-9,13H2,1-4H3.
What are the key properties of [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 351.27 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(cyclohexylamino)methyl]-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).