[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate

C6H4F6O3 — CID 139981517

IUPAC[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-2-3(13)14-4(5(7,8)9)15-6(10,11)12/h2,4H,1H2
InChIKeyOZMQSXSAMSQLDU-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.14
Rot. Bonds3

About [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate

[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate (PubChem CID 139981517) has the molecular formula C6H4F6O3 and a molecular weight of 238.08 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
PubChem CID139981517
Molecular FormulaC6H4F6O3
Molecular Weight238.08 g/mol
Exact Mass238.01
IUPAC Name[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-2-3(13)14-4(5(7,8)9)15-6(10,11)12/h2,4H,1H2
InChIKeyOZMQSXSAMSQLDU-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670
trifluoromethyl prop-2-enoate
CID 10197737
1,2,2,3,4,4-hexafluorobutyl prop-2-enoate;silane
CID 175090999
1,1,2,3,3,3-hexafluoropropyl prop-2-enoate
CID 21470424
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
CID 141084105
1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate
CID 87346066
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate?
The IUPAC name of [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate (CID 139981517) is [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate?
The canonical SMILES for [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate is C=CC(=O)OC(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate?
The InChIKey is OZMQSXSAMSQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3/c1-2-3(13)14-4(5(7,8)9)15-6(10,11)12/h2,4H,1H2.
What are the key properties of [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate?
[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate has a molecular weight of 238.08 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate is sourced from PubChem (CID 139981517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).