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

Related Compounds

5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide
CID 140761934
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 140761946
dicyclohexyl furan-3,4-dicarboxylate
CID 71348415
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944

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).