tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

C11H16F6N2O3 — CID 87773806

IUPACtert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F6N2O3/c1-9(2,3)22-8(21)19-6(4-10(12,13)14)7(20)18-5-11(15,16)17/h6H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyANUCRQFZULOPKD-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (PubChem CID 87773806) has the molecular formula C11H16F6N2O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
PubChem CID87773806
Molecular FormulaC11H16F6N2O3
Molecular Weight338.25 g/mol
Exact Mass338.11
IUPAC Nametert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F6N2O3/c1-9(2,3)22-8(21)19-6(4-10(12,13)14)7(20)18-5-11(15,16)17/h6H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyANUCRQFZULOPKD-UHFFFAOYSA-N
XLogP2.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (CID 87773806) is tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The InChIKey is ANUCRQFZULOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O3/c1-9(2,3)22-8(21)19-6(4-10(12,13)14)7(20)18-5-11(15,16)17/h6H,4-5H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate has a molecular weight of 338.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 87773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).