methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate

C14H15BFNO2 — CID 176578594

IUPACmethyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCB(C#N)CC2)ccc1F
InChIInChI=1S/C14H15BFNO2/c1-19-14(18)12-8-11(2-3-13(12)16)10-4-6-15(9-17)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyCPKURGNEPDGHDA-UHFFFAOYSA-N
MW259.09 g/mol
LogP3.05
Rot. Bonds2

About methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate

methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate (PubChem CID 176578594) has the molecular formula C14H15BFNO2 and a molecular weight of 259.09 g/mol. Its IUPAC name is methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
PubChem CID176578594
Molecular FormulaC14H15BFNO2
Molecular Weight259.09 g/mol
Exact Mass259.12
IUPAC Namemethyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCB(C#N)CC2)ccc1F
InChIInChI=1S/C14H15BFNO2/c1-19-14(18)12-8-11(2-3-13(12)16)10-4-6-15(9-17)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyCPKURGNEPDGHDA-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate (CID 176578594) is methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate is COC(=O)c1cc(C2CCB(C#N)CC2)ccc1F.
What is the InChIKey of methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate?
The InChIKey is CPKURGNEPDGHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BFNO2/c1-19-14(18)12-8-11(2-3-13(12)16)10-4-6-15(9-17)7-5-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate?
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate has a molecular weight of 259.09 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate is sourced from PubChem (CID 176578594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).