2,2,2-trifluoroethyl 2-methylbut-3-enoate

C7H9F3O2 — CID 88901214

IUPAC2,2,2-trifluoroethyl 2-methylbut-3-enoate
SMILESC=CC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-4-7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyBRCOFRBKVXDATC-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.91
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-methylbut-3-enoate

2,2,2-trifluoroethyl 2-methylbut-3-enoate (PubChem CID 88901214) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methylbut-3-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methylbut-3-enoate
PubChem CID88901214
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name2,2,2-trifluoroethyl 2-methylbut-3-enoate
SMILESC=CC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-4-7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyBRCOFRBKVXDATC-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
CID 162555497
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate
CID 88549550
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methylbut-3-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methylbut-3-enoate (CID 88901214) is 2,2,2-trifluoroethyl 2-methylbut-3-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methylbut-3-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methylbut-3-enoate is C=CC(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methylbut-3-enoate?
The InChIKey is BRCOFRBKVXDATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-4-7(8,9)10/h3,5H,1,4H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methylbut-3-enoate?
2,2,2-trifluoroethyl 2-methylbut-3-enoate has a molecular weight of 182.14 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methylbut-3-enoate is sourced from PubChem (CID 88901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).