tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate

C18H24F3N3O3 — CID 59561831

IUPACtert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCC(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)22-10-12-5-6-14-13(9-12)23-15(11-25)24(14)8-4-7-18(19,20)21/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,22,26)
InChIKeyKODSBELNRMFLIN-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate

tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate (PubChem CID 59561831) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate
PubChem CID59561831
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCC(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)22-10-12-5-6-14-13(9-12)23-15(11-25)24(14)8-4-7-18(19,20)21/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,22,26)
InChIKeyKODSBELNRMFLIN-UHFFFAOYSA-N
XLogP3.90
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate (CID 59561831) is tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate?
The InChIKey is KODSBELNRMFLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)22-10-12-5-6-14-13(9-12)23-15(11-25)24(14)8-4-7-18(19,20)21/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate has a molecular weight of 387.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 59561831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).