tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate

C11H16F3NO2 — CID 59473968

IUPACtert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC#CCN(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO2/c1-5-6-7-15(8-11(12,13)14)9(16)17-10(2,3)4/h7-8H2,1-4H3
InChIKeyWEGAEAGLSCIFIP-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 59473968) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID59473968
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nametert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC#CCN(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO2/c1-5-6-7-15(8-11(12,13)14)9(16)17-10(2,3)4/h7-8H2,1-4H3
InChIKeyWEGAEAGLSCIFIP-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate (CID 59473968) is tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate is CC#CCN(CC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WEGAEAGLSCIFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-5-6-7-15(8-11(12,13)14)9(16)17-10(2,3)4/h7-8H2,1-4H3.
What are the key properties of tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 251.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-2-ynyl-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 59473968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).