tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate

C15H21F3N2O2 — CID 69154864

IUPACtert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-6-4-5-7-12(11)15(16,17)18/h4-7,19H,8-10H2,1-3H3,(H,20,21)
InChIKeyDVEXRXLYMHMUMO-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate (PubChem CID 69154864) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
PubChem CID69154864
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-6-4-5-7-12(11)15(16,17)18/h4-7,19H,8-10H2,1-3H3,(H,20,21)
InChIKeyDVEXRXLYMHMUMO-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.32
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-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate (CID 69154864) is tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The InChIKey is DVEXRXLYMHMUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-6-4-5-7-12(11)15(16,17)18/h4-7,19H,8-10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate has a molecular weight of 318.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 69154864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).