(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine

C18H13BF5NO3 — CID 174643927

IUPAC(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine
SMILESOB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.c1ccncc1
InChIInChI=1S/C13H8BF5O3.C5H5N/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5,20H,6H2;1-5H
InChIKeyXFYBDNZLDJNPKN-UHFFFAOYSA-N
MW397.11 g/mol
LogP4.04
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine

(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine (PubChem CID 174643927) has the molecular formula C18H13BF5NO3 and a molecular weight of 397.11 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine
PubChem CID174643927
Molecular FormulaC18H13BF5NO3
Molecular Weight397.11 g/mol
Exact Mass397.09
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine
SMILESOB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.c1ccncc1
InChIInChI=1S/C13H8BF5O3.C5H5N/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5,20H,6H2;1-5H
InChIKeyXFYBDNZLDJNPKN-UHFFFAOYSA-N
XLogP4.04
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine (CID 174643927) is (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine is OB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.c1ccncc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine?
The InChIKey is XFYBDNZLDJNPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BF5O3.C5H5N/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5,20H,6H2;1-5H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine?
(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine has a molecular weight of 397.11 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine is sourced from PubChem (CID 174643927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).