[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

C21H22BF4N3O3 — CID 71578161

IUPAC[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cn2c(CF)nc3c(B(O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C21H22BF4N3O3/c1-13-14(3-2-4-16(13)21(24,25)26)12-29-18-10-15(28-5-7-32-8-6-28)9-17(22(30)31)20(18)27-19(29)11-23/h2-4,9-10,30-31H,5-8,11-12H2,1H3
InChIKeyPBFJXCTYNGPEFB-UHFFFAOYSA-N
MW451.23 g/mol
LogP2.40
Rot. Bonds5

About [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (PubChem CID 71578161) has the molecular formula C21H22BF4N3O3 and a molecular weight of 451.23 g/mol. Its IUPAC name is [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
PubChem CID71578161
Molecular FormulaC21H22BF4N3O3
Molecular Weight451.23 g/mol
Exact Mass451.17
IUPAC Name[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(Cn2c(CF)nc3c(B(O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C21H22BF4N3O3/c1-13-14(3-2-4-16(13)21(24,25)26)12-29-18-10-15(28-5-7-32-8-6-28)9-17(22(30)31)20(18)27-19(29)11-23/h2-4,9-10,30-31H,5-8,11-12H2,1H3
InChIKeyPBFJXCTYNGPEFB-UHFFFAOYSA-N
XLogP2.40
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The IUPAC name of [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (CID 71578161) is [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.
What is the SMILES notation for [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The canonical SMILES for [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is Cc1c(Cn2c(CF)nc3c(B(O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F.
What is the InChIKey of [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The InChIKey is PBFJXCTYNGPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF4N3O3/c1-13-14(3-2-4-16(13)21(24,25)26)12-29-18-10-15(28-5-7-32-8-6-28)9-17(22(30)31)20(18)27-19(29)11-23/h2-4,9-10,30-31H,5-8,11-12H2,1H3.
What are the key properties of [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
[2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid has a molecular weight of 451.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(fluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is sourced from PubChem (CID 71578161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).