2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

C17H22BF2N3O2 — CID 144634298

IUPAC2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc(C4CC(F)(F)CN4)[nH]c3c2)OC1(C)C
InChIInChI=1S/C17H22BF2N3O2/c1-15(2)16(3,4)25-18(24-15)10-5-6-11-12(7-10)23-14(22-11)13-8-17(19,20)9-21-13/h5-7,13,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyPARARFVSJPDJFV-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.53
Rot. Bonds2

About 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (PubChem CID 144634298) has the molecular formula C17H22BF2N3O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
PubChem CID144634298
Molecular FormulaC17H22BF2N3O2
Molecular Weight349.19 g/mol
Exact Mass349.18
IUPAC Name2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc(C4CC(F)(F)CN4)[nH]c3c2)OC1(C)C
InChIInChI=1S/C17H22BF2N3O2/c1-15(2)16(3,4)25-18(24-15)10-5-6-11-12(7-10)23-14(22-11)13-8-17(19,20)9-21-13/h5-7,13,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyPARARFVSJPDJFV-UHFFFAOYSA-N
XLogP2.53
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 58449522
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106894
tert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 145154603
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 90137472
[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 71236180
ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
CID 144594053
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982254
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
CID 144971100
methyl N-[3-methyl-1-oxo-1-[8-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 77473891
2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole
CID 90137312
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The IUPAC name of 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (CID 144634298) is 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The canonical SMILES for 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is CC1(C)OB(c2ccc3nc(C4CC(F)(F)CN4)[nH]c3c2)OC1(C)C.
What is the InChIKey of 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The InChIKey is PARARFVSJPDJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF2N3O2/c1-15(2)16(3,4)25-18(24-15)10-5-6-11-12(7-10)23-14(22-11)13-8-17(19,20)9-21-13/h5-7,13,21H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole has a molecular weight of 349.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 144634298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).