tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

C12H18F3NO3 — CID 146161716

IUPACtert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESC/C=C/CC(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-5-6-7-8(9(17)19-11(2,3)4)16-10(18)12(13,14)15/h5-6,8H,7H2,1-4H3,(H,16,18)/b6-5+
InChIKeyFUHFTUKULQDPMP-AATRIKPKSA-N
MW281.27 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (PubChem CID 146161716) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
PubChem CID146161716
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESC/C=C/CC(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-5-6-7-8(9(17)19-11(2,3)4)16-10(18)12(13,14)15/h5-6,8H,7H2,1-4H3,(H,16,18)/b6-5+
InChIKeyFUHFTUKULQDPMP-AATRIKPKSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The IUPAC name of tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (CID 146161716) is tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.
What is the SMILES notation for tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The canonical SMILES for tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is C/C=C/CC(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The InChIKey is FUHFTUKULQDPMP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-5-6-7-8(9(17)19-11(2,3)4)16-10(18)12(13,14)15/h5-6,8H,7H2,1-4H3,(H,16,18)/b6-5+.
What are the key properties of tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate has a molecular weight of 281.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is sourced from PubChem (CID 146161716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).