tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate

C11H17F3N2O3 — CID 7020973

IUPACtert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/CC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/b15-5+
InChIKeyYPKPTDVRKOZSJQ-PJQLUOCWSA-N
MW282.26 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate

tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate (PubChem CID 7020973) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate
PubChem CID7020973
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/CC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/b15-5+
InChIKeyYPKPTDVRKOZSJQ-PJQLUOCWSA-N
XLogP2.10
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-methylpropylideneamino)ethyl]carbamate
CID 25228487
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium
CID 7020972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate (CID 7020973) is tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC/N=C/CC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate?
The InChIKey is YPKPTDVRKOZSJQ-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/b15-5+.
What are the key properties of tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate?
tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate has a molecular weight of 282.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4,4,4-trifluoro-3-oxobutylidene)amino]ethyl]carbamate is sourced from PubChem (CID 7020973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).