[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate

C16H15BFNO2 — CID 91438669

IUPAC[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate
SMILESCB(OC(C)=O)c1ccc(/C=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15BFNO2/c1-12(20)21-17(2)14-5-3-13(4-6-14)11-19-16-9-7-15(18)8-10-16/h3-11H,1-2H3/b19-11+
InChIKeyFRBNTWIMWWNXGC-YBFXNURJSA-N
MW283.11 g/mol
LogP2.97
Rot. Bonds4

About [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate

[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate (PubChem CID 91438669) has the molecular formula C16H15BFNO2 and a molecular weight of 283.11 g/mol. Its IUPAC name is [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate.

Molecular Properties

Compound Name[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate
PubChem CID91438669
Molecular FormulaC16H15BFNO2
Molecular Weight283.11 g/mol
Exact Mass283.12
IUPAC Name[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate
SMILESCB(OC(C)=O)c1ccc(/C=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15BFNO2/c1-12(20)21-17(2)14-5-3-13(4-6-14)11-19-16-9-7-15(18)8-10-16/h3-11H,1-2H3/b19-11+
InChIKeyFRBNTWIMWWNXGC-YBFXNURJSA-N
XLogP2.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate?
The IUPAC name of [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate (CID 91438669) is [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate.
What is the SMILES notation for [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate?
The canonical SMILES for [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate is CB(OC(C)=O)c1ccc(/C=N/c2ccc(F)cc2)cc1.
What is the InChIKey of [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate?
The InChIKey is FRBNTWIMWWNXGC-YBFXNURJSA-N. The full InChI is InChI=1S/C16H15BFNO2/c1-12(20)21-17(2)14-5-3-13(4-6-14)11-19-16-9-7-15(18)8-10-16/h3-11H,1-2H3/b19-11+.
What are the key properties of [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate?
[[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate has a molecular weight of 283.11 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-fluorophenyl)iminomethyl]phenyl]-methylboranyl] acetate is sourced from PubChem (CID 91438669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).