4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

C21H20BClFN3O3 — CID 155519676

IUPAC4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIInChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H
InChIKeyMDPKHZAASWAWDT-UHFFFAOYSA-N
MW427.67 g/mol
LogP2.51
Rot. Bonds6

About 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155519676) has the molecular formula C21H20BClFN3O3 and a molecular weight of 427.67 g/mol. Its IUPAC name is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155519676
Molecular FormulaC21H20BClFN3O3
Molecular Weight427.67 g/mol
Exact Mass427.13
IUPAC Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIInChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H
InChIKeyMDPKHZAASWAWDT-UHFFFAOYSA-N
XLogP2.51
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-Hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155519661
4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155557718
4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155531023
(2-Fluoro-4-methylphenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56668887
4-[2-(2-Phenylethoxy)-4-(trifluoromethyl)phenyl]pyridine
CID 118735179
4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155511554
4-(1-Hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155527998
4-(6-Chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155528639
4-(7-Fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155530095
4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155536142
4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155548371
4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155551892

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155519676) is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1.
What is the InChIKey of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is MDPKHZAASWAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H.
What are the key properties of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 427.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155519676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).