tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate

C18H23F2N3O2 — CID 66968258

IUPACtert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-11(23)8-16-21-14-9-12(19)13(20)10-15(14)22-16/h9-11H,4-8H2,1-3H3,(H,21,22)
InChIKeyBBIFJEMNSLZYAI-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 66968258) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID66968258
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-11(23)8-16-21-14-9-12(19)13(20)10-15(14)22-16/h9-11H,4-8H2,1-3H3,(H,21,22)
InChIKeyBBIFJEMNSLZYAI-UHFFFAOYSA-N
XLogP4.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 91219511
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 122687174
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 23146410
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031700
tert-butyl 2-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]piperidine-1-carboxylate
CID 77259439
tert-butyl 2-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986606
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate (CID 66968258) is tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Cc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is BBIFJEMNSLZYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-11(23)8-16-21-14-9-12(19)13(20)10-15(14)22-16/h9-11H,4-8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66968258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).