tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate

C16H20F3NO3 — CID 67505669

IUPACtert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-7-5-4-6-13(21)10-8-11(17)14(19)12(18)9-10/h8-9H,4-7H2,1-3H3,(H,20,22)
InChIKeySLFKAKIJFGQFMF-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate

tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate (PubChem CID 67505669) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate
PubChem CID67505669
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-7-5-4-6-13(21)10-8-11(17)14(19)12(18)9-10/h8-9H,4-7H2,1-3H3,(H,20,22)
InChIKeySLFKAKIJFGQFMF-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate (CID 67505669) is tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate?
The InChIKey is SLFKAKIJFGQFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-7-5-4-6-13(21)10-8-11(17)14(19)12(18)9-10/h8-9H,4-7H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate?
tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-oxo-5-(3,4,5-trifluorophenyl)pentyl]carbamate is sourced from PubChem (CID 67505669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).