methyl (E)-4,4,4-trifluorobut-2-enoate

C5H5F3O2 — CID 5371282

IUPACmethyl (E)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyDMMZYYLXAGRBDO-NSCUHMNNSA-N
MW154.09 g/mol
LogP1.28
Rot. Bonds1

About methyl (E)-4,4,4-trifluorobut-2-enoate

methyl (E)-4,4,4-trifluorobut-2-enoate (PubChem CID 5371282) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is methyl (E)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trifluorobut-2-enoate
PubChem CID5371282
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Namemethyl (E)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyDMMZYYLXAGRBDO-NSCUHMNNSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trifluorobut-2-enoate (CID 5371282) is methyl (E)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trifluorobut-2-enoate is COC(=O)/C=C/C(F)(F)F.
What is the InChIKey of methyl (E)-4,4,4-trifluorobut-2-enoate?
The InChIKey is DMMZYYLXAGRBDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+.
What are the key properties of methyl (E)-4,4,4-trifluorobut-2-enoate?
methyl (E)-4,4,4-trifluorobut-2-enoate has a molecular weight of 154.09 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 5371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).