methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

C6H4F6O2 — CID 10857055

IUPACmethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
SMILESCOC(=O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-14-4(13)2-3(5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyZPHBFLZBUXUAED-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.21
Rot. Bonds1

About methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate (PubChem CID 10857055) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
PubChem CID10857055
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Namemethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
SMILESCOC(=O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-14-4(13)2-3(5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyZPHBFLZBUXUAED-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.21
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 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate (CID 10857055) is methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate is COC(=O)C=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The InChIKey is ZPHBFLZBUXUAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-14-4(13)2-3(5(7,8)9)6(10,11)12/h2H,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate has a molecular weight of 222.08 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate is sourced from PubChem (CID 10857055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).