tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate

C16H29F3N2O2 — CID 103841355

IUPACtert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-6-8-13(12)20-10-5-4-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyABHIQMAGYCUACS-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.00
Rot. Bonds7

About tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate (PubChem CID 103841355) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate
PubChem CID103841355
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-6-8-13(12)20-10-5-4-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyABHIQMAGYCUACS-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate (CID 103841355) is tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1NCCCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate?
The InChIKey is ABHIQMAGYCUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-6-8-13(12)20-10-5-4-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(5,5,5-trifluoropentylamino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 103841355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).