2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole

C19H19BF2N2O2 — CID 168554651

IUPAC2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole
SMILESCC1(C)OB(c2c(F)cc(-c3nc4ccccc4[nH]3)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF2N2O2/c1-18(2)19(3,4)26-20(25-18)16-12(21)9-11(10-13(16)22)17-23-14-7-5-6-8-15(14)24-17/h5-10H,1-4H3,(H,23,24)
InChIKeyQYHUXBOMWRSQGO-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.81
Rot. Bonds2

About 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole

2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole (PubChem CID 168554651) has the molecular formula C19H19BF2N2O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole
PubChem CID168554651
Molecular FormulaC19H19BF2N2O2
Molecular Weight356.18 g/mol
Exact Mass356.15
IUPAC Name2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole
SMILESCC1(C)OB(c2c(F)cc(-c3nc4ccccc4[nH]3)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF2N2O2/c1-18(2)19(3,4)26-20(25-18)16-12(21)9-11(10-13(16)22)17-23-14-7-5-6-8-15(14)24-17/h5-10H,1-4H3,(H,23,24)
InChIKeyQYHUXBOMWRSQGO-UHFFFAOYSA-N
XLogP3.81
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
[4-(1H-benzimidazol-2-yl)-2-fluorophenyl]methanol
CID 168555763
4-(1H-benzimidazol-2-yl)-2,6-dimethylaniline
CID 121004860
2-[3-(5-methylfuran-2-yl)phenyl]-1H-benzimidazole
CID 168553508
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
5-(1H-benzimidazol-2-yl)-3-methyl-1,2-oxazole
CID 135995577
2-[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]-1H-benzimidazole
CID 168555276
2-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazole
CID 168555198
2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole
CID 91440014

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole (CID 168554651) is 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole is CC1(C)OB(c2c(F)cc(-c3nc4ccccc4[nH]3)cc2F)OC1(C)C.
What is the InChIKey of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is QYHUXBOMWRSQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF2N2O2/c1-18(2)19(3,4)26-20(25-18)16-12(21)9-11(10-13(16)22)17-23-14-7-5-6-8-15(14)24-17/h5-10H,1-4H3,(H,23,24).
What are the key properties of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole?
2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 356.18 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 168554651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).