ethenyl 3,3,3-trifluoro-2-methylpropanoate

C6H7F3O2 — CID 174926990

IUPACethenyl 3,3,3-trifluoro-2-methylpropanoate
SMILESC=COC(=O)C(C)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-11-5(10)4(2)6(7,8)9/h3-4H,1H2,2H3
InChIKeyZSTKZLNPISUQHE-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.87
Rot. Bonds2

About ethenyl 3,3,3-trifluoro-2-methylpropanoate

ethenyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 174926990) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is ethenyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethenyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID174926990
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Nameethenyl 3,3,3-trifluoro-2-methylpropanoate
SMILESC=COC(=O)C(C)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-11-5(10)4(2)6(7,8)9/h3-4H,1H2,2H3
InChIKeyZSTKZLNPISUQHE-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-aminopropanoate
CID 23374910
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
ethenyl 2,2-dihydroxyacetate
CID 172859398
ethenyl (2S)-2-amino-4-methylpentanoate
CID 57471579
[1-(1-ethenoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] (2R)-2-aminopropanoate
CID 163510228
cyclopropyl 3,3,3-trifluoro-2-methylpropanoate
CID 163905961
ethenyl 4-hydroxy-2-methylbutanoate
CID 174580533
ethenyl 1-fluoroethyl carbonate
CID 90239988
ethenyl 2,2-diacetyloxyacetate
CID 88828479
4-ethenoxy-2-methylhex-4-en-3-one
CID 90754214
ethenyl 2-[(2-amino-3-methylbutanoyl)amino]acetate
CID 178083422

Frequently Asked Questions

What is the IUPAC name of ethenyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of ethenyl 3,3,3-trifluoro-2-methylpropanoate (CID 174926990) is ethenyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for ethenyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for ethenyl 3,3,3-trifluoro-2-methylpropanoate is C=COC(=O)C(C)C(F)(F)F.
What is the InChIKey of ethenyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is ZSTKZLNPISUQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3-11-5(10)4(2)6(7,8)9/h3-4H,1H2,2H3.
What are the key properties of ethenyl 3,3,3-trifluoro-2-methylpropanoate?
ethenyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 168.11 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 174926990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).