tert-butyl (E)-4,4,4-trifluorobut-2-enoate

C8H11F3O2 — CID 54768627

IUPACtert-butyl (E)-4,4,4-trifluorobut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H,1-3H3/b5-4+
InChIKeyAMBVAEUIRPBJOA-SNAWJCMRSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl (E)-4,4,4-trifluorobut-2-enoate

tert-butyl (E)-4,4,4-trifluorobut-2-enoate (PubChem CID 54768627) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is tert-butyl (E)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4,4,4-trifluorobut-2-enoate
PubChem CID54768627
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nametert-butyl (E)-4,4,4-trifluorobut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H,1-3H3/b5-4+
InChIKeyAMBVAEUIRPBJOA-SNAWJCMRSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
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 tert-butyl (E)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of tert-butyl (E)-4,4,4-trifluorobut-2-enoate (CID 54768627) is tert-butyl (E)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for tert-butyl (E)-4,4,4-trifluorobut-2-enoate is CC(C)(C)OC(=O)/C=C/C(F)(F)F.
What is the InChIKey of tert-butyl (E)-4,4,4-trifluorobut-2-enoate?
The InChIKey is AMBVAEUIRPBJOA-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-4,4,4-trifluorobut-2-enoate?
tert-butyl (E)-4,4,4-trifluorobut-2-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 54768627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).