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

C19H12BF5N2O3 — CID 172740864

IUPAC(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile
SMILESN#Cc1ccccn1.OB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8BF5O3.C6H4N2/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6/h1-5,20H,6H2;1-4H
InChIKeyJBSXXJQRRNSDDH-UHFFFAOYSA-N
MW422.12 g/mol
LogP3.91
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile (PubChem CID 172740864) has the molecular formula C19H12BF5N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile
PubChem CID172740864
Molecular FormulaC19H12BF5N2O3
Molecular Weight422.12 g/mol
Exact Mass422.09
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile
SMILESN#Cc1ccccn1.OB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8BF5O3.C6H4N2/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6/h1-5,20H,6H2;1-4H
InChIKeyJBSXXJQRRNSDDH-UHFFFAOYSA-N
XLogP3.91
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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dicopper;bis(pyridine-2-carbonitrile);tetraacetate
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2-phenylmethoxypyridine-3-carbonitrile
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3,5-difluoro-4-phenylmethoxybenzonitrile
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CID 43607862
5-(3-phenylpropoxy)pyridine-2-carbonitrile
CID 113320705
pyridine-2-carbonitrile;pyridine-3-carbonitrile
CID 23214769
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
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CID 167523745

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile (CID 172740864) is (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile is N#Cc1ccccn1.OB(OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile?
The InChIKey is JBSXXJQRRNSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BF5O3.C6H4N2/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(20)21-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6/h1-5,20H,6H2;1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile?
(2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile has a molecular weight of 422.12 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)-phenylmethoxyborinic acid;pyridine-2-carbonitrile is sourced from PubChem (CID 172740864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).