4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

C22H20BClF3N3O3 — CID 155536142

IUPAC4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIInChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H
InChIKeySJWIYNDYLDXFMU-UHFFFAOYSA-N
MW477.68 g/mol
LogP3.39
Rot. Bonds6

About 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155536142) has the molecular formula C22H20BClF3N3O3 and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155536142
Molecular FormulaC22H20BClF3N3O3
Molecular Weight477.68 g/mol
Exact Mass477.12
IUPAC Name4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIInChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H
InChIKeySJWIYNDYLDXFMU-UHFFFAOYSA-N
XLogP3.39
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 53.39
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

CID 155519661
CID 155519661
CID 155557718
CID 155557718
CID 155531023
CID 155531023
CID 56665873
CID 56665873
CID 118735178
CID 118735178
CID 118735179
CID 118735179
CID 155511554
CID 155511554
CID 155519676
CID 155519676
CID 155527998
CID 155527998
CID 155528639
CID 155528639
CID 155530095
CID 155530095
CID 155548371
CID 155548371

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155536142) is 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1.
What is the InChIKey of 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is SJWIYNDYLDXFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H.
What are the key properties of 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 477.68 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155536142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).