tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate

C13H16FN3O2 — CID 118996720

IUPACtert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)15-7-10-16-9-6-4-5-8(14)11(9)17-10/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyJIUNWVKDZHUIRY-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate

tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate (PubChem CID 118996720) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
PubChem CID118996720
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Nametert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)15-7-10-16-9-6-4-5-8(14)11(9)17-10/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyJIUNWVKDZHUIRY-UHFFFAOYSA-N
XLogP2.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
4-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]-1H-benzimidazole
CID 112603045
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
2,2,2-trifluoro-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 79257733
tert-butyl N-[[2-(4-fluoro-1H-indol-2-yl)phenyl]methyl]carbamate
CID 146189334
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
CID 86724847
N-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-methylaniline
CID 60837376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate (CID 118996720) is tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2c(F)cccc2[nH]1.
What is the InChIKey of tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate?
The InChIKey is JIUNWVKDZHUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)15-7-10-16-9-6-4-5-8(14)11(9)17-10/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate has a molecular weight of 265.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 118996720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).