[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

C20H21BClF2N3O3 — CID 71599547

IUPAC[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cl)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C20H21BClF2N3O3/c1-12-13(3-2-4-16(12)22)11-27-17-10-14(26-5-7-30-8-6-26)9-15(21(28)29)18(17)25-20(27)19(23)24/h2-4,9-10,19,28-29H,5-8,11H2,1H3
InChIKeyBECCQFJKXBVKIC-UHFFFAOYSA-N
MW435.67 g/mol
LogP2.50
Rot. Bonds5

About [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (PubChem CID 71599547) has the molecular formula C20H21BClF2N3O3 and a molecular weight of 435.67 g/mol. Its IUPAC name is [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
PubChem CID71599547
Molecular FormulaC20H21BClF2N3O3
Molecular Weight435.67 g/mol
Exact Mass435.13
IUPAC Name[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cl)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C20H21BClF2N3O3/c1-12-13(3-2-4-16(12)22)11-27-17-10-14(26-5-7-30-8-6-26)9-15(21(28)29)18(17)25-20(27)19(23)24/h2-4,9-10,19,28-29H,5-8,11H2,1H3
InChIKeyBECCQFJKXBVKIC-UHFFFAOYSA-N
XLogP2.50
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 90278362
[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599462
4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
CID 86687845
1-[(2,3-dichlorophenyl)methyl]-2-methyl-6-morpholin-4-ylbenzimidazol-4-ol
CID 66976776
4-[3-[(2,3-dichlorophenyl)methyl]-7-fluoro-2-methylbenzimidazol-5-yl]morpholine
CID 56959380
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
CID 66976872
4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
CID 56960542
1-[2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]ethanone
CID 67101968
dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 161464932
4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
CID 157366317
4-[2-methyl-3-(naphthalen-1-ylmethyl)-7-nitrosobenzimidazol-5-yl]morpholine
CID 87277230
1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 151861205

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The IUPAC name of [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (CID 71599547) is [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The canonical SMILES for [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is Cc1c(Cl)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21.
What is the InChIKey of [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The InChIKey is BECCQFJKXBVKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BClF2N3O3/c1-12-13(3-2-4-16(12)22)11-27-17-10-14(26-5-7-30-8-6-26)9-15(21(28)29)18(17)25-20(27)19(23)24/h2-4,9-10,19,28-29H,5-8,11H2,1H3.
What are the key properties of [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid has a molecular weight of 435.67 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is sourced from PubChem (CID 71599547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).