cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

C14H16BFO4 — CID 140761898

IUPACcyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(OC1CCCCC1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C14H16BFO4/c16-13-6-9-8-19-15(18)12(9)7-11(13)14(17)20-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8H2
InChIKeyPGHVVOSXQHYLQR-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.53
Rot. Bonds2

About cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (PubChem CID 140761898) has the molecular formula C14H16BFO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
PubChem CID140761898
Molecular FormulaC14H16BFO4
Molecular Weight278.09 g/mol
Exact Mass278.11
IUPAC Namecyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(OC1CCCCC1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C14H16BFO4/c16-13-6-9-8-19-15(18)12(9)7-11(13)14(17)20-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8H2
InChIKeyPGHVVOSXQHYLQR-UHFFFAOYSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The IUPAC name of cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (CID 140761898) is cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The canonical SMILES for cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is O=C(OC1CCCCC1)c1cc2c(cc1F)COB2O.
What is the InChIKey of cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The InChIKey is PGHVVOSXQHYLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFO4/c16-13-6-9-8-19-15(18)12(9)7-11(13)14(17)20-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8H2.
What are the key properties of cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate has a molecular weight of 278.09 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is sourced from PubChem (CID 140761898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).