[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane

C13H13BFNO — CID 88897064

IUPAC[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane
SMILESBc1ccc(OCCc2ccncc2)cc1F
InChIInChI=1S/C13H13BFNO/c14-12-2-1-11(9-13(12)15)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,14H2
InChIKeyPVMIUSRBZGJBKN-UHFFFAOYSA-N
MW229.06 g/mol
LogP1.10
Rot. Bonds4

About [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane

[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane (PubChem CID 88897064) has the molecular formula C13H13BFNO and a molecular weight of 229.06 g/mol. Its IUPAC name is [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane.

Molecular Properties

Compound Name[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane
PubChem CID88897064
Molecular FormulaC13H13BFNO
Molecular Weight229.06 g/mol
Exact Mass229.11
IUPAC Name[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane
SMILESBc1ccc(OCCc2ccncc2)cc1F
InChIInChI=1S/C13H13BFNO/c14-12-2-1-11(9-13(12)15)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,14H2
InChIKeyPVMIUSRBZGJBKN-UHFFFAOYSA-N
XLogP1.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane?
The IUPAC name of [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane (CID 88897064) is [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane.
What is the SMILES notation for [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane?
The canonical SMILES for [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane is Bc1ccc(OCCc2ccncc2)cc1F.
What is the InChIKey of [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane?
The InChIKey is PVMIUSRBZGJBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BFNO/c14-12-2-1-11(9-13(12)15)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,14H2.
What are the key properties of [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane?
[2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane has a molecular weight of 229.06 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(2-pyridin-4-ylethoxy)phenyl]borane is sourced from PubChem (CID 88897064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).