methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

C8H9ClF3NO3 — CID 11807411

IUPACmethyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESCOC(=O)C(C)(/C=C/Cl)NC(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3NO3/c1-7(3-4-9,6(15)16-2)13-5(14)8(10,11)12/h3-4H,1-2H3,(H,13,14)/b4-3+
InChIKeyTUOAWTLWWUKOQV-ONEGZZNKSA-N
MW259.61 g/mol
LogP1.35
Rot. Bonds3

About methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (PubChem CID 11807411) has the molecular formula C8H9ClF3NO3 and a molecular weight of 259.61 g/mol. Its IUPAC name is methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
PubChem CID11807411
Molecular FormulaC8H9ClF3NO3
Molecular Weight259.61 g/mol
Exact Mass259.02
IUPAC Namemethyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESCOC(=O)C(C)(/C=C/Cl)NC(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3NO3/c1-7(3-4-9,6(15)16-2)13-5(14)8(10,11)12/h3-4H,1-2H3,(H,13,14)/b4-3+
InChIKeyTUOAWTLWWUKOQV-ONEGZZNKSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The IUPAC name of methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (CID 11807411) is methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.
What is the SMILES notation for methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The canonical SMILES for methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is COC(=O)C(C)(/C=C/Cl)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The InChIKey is TUOAWTLWWUKOQV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9ClF3NO3/c1-7(3-4-9,6(15)16-2)13-5(14)8(10,11)12/h3-4H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate has a molecular weight of 259.61 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is sourced from PubChem (CID 11807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).