tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate

C19H26BF2N3O4 — CID 171108179

IUPACtert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1C(F)F
InChIInChI=1S/C19H26BF2N3O4/c1-17(2,3)27-16(26)24-15-23-12-10-8-9-11(13(12)25(15)14(21)22)20-28-18(4,5)19(6,7)29-20/h8-10,14H,1-7H3,(H,23,24,26)
InChIKeyAWZZNPJWAVCBAR-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate

tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate (PubChem CID 171108179) has the molecular formula C19H26BF2N3O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
PubChem CID171108179
Molecular FormulaC19H26BF2N3O4
Molecular Weight409.24 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1C(F)F
InChIInChI=1S/C19H26BF2N3O4/c1-17(2,3)27-16(26)24-15-23-12-10-8-9-11(13(12)25(15)14(21)22)20-28-18(4,5)19(6,7)29-20/h8-10,14H,1-7H3,(H,23,24,26)
InChIKeyAWZZNPJWAVCBAR-UHFFFAOYSA-N
XLogP4.08
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
CID 131747412
tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 176894691
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate
CID 123931065
tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 169121227
tert-butyl N-[2-ethoxy-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 169121650
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 74788470
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164506
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate (CID 171108179) is tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1C(F)F.
What is the InChIKey of tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate?
The InChIKey is AWZZNPJWAVCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF2N3O4/c1-17(2,3)27-16(26)24-15-23-12-10-8-9-11(13(12)25(15)14(21)22)20-28-18(4,5)19(6,7)29-20/h8-10,14H,1-7H3,(H,23,24,26).
What are the key properties of tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate?
tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate has a molecular weight of 409.24 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 171108179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).