tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate

C17H25F2NO2 — CID 166446560

IUPACtert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCC(F)F)Cc1ccccc1
InChIInChI=1S/C17H25F2NO2/c1-17(2,3)22-16(21)20(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyITZHBJCAWKWREN-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate

tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate (PubChem CID 166446560) has the molecular formula C17H25F2NO2 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate
PubChem CID166446560
Molecular FormulaC17H25F2NO2
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCC(F)F)Cc1ccccc1
InChIInChI=1S/C17H25F2NO2/c1-17(2,3)22-16(21)20(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyITZHBJCAWKWREN-UHFFFAOYSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate (CID 166446560) is tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate is CC(C)(C)OC(=O)N(CCCCC(F)F)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate?
The InChIKey is ITZHBJCAWKWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2/c1-17(2,3)22-16(21)20(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate?
tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate has a molecular weight of 313.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate is sourced from PubChem (CID 166446560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).