[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

C9H5F9O4 — CID 134465608

IUPAC[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F9O4/c1-3(7(10,11)12)5(20)21-2-4(19)22-6(8(13,14)15)9(16,17)18/h6H,1-2H2
InChIKeyTYMXYVFVLWTNIW-UHFFFAOYSA-N
MW348.12 g/mol
LogP2.68
Rot. Bonds4

About [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 134465608) has the molecular formula C9H5F9O4 and a molecular weight of 348.12 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID134465608
Molecular FormulaC9H5F9O4
Molecular Weight348.12 g/mol
Exact Mass348.00
IUPAC Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F9O4/c1-3(7(10,11)12)5(20)21-2-4(19)22-6(8(13,14)15)9(16,17)18/h6H,1-2H2
InChIKeyTYMXYVFVLWTNIW-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate
CID 57178125
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
CID 59222729
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
CID 155054400
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 59157356
[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89082932
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (CID 134465608) is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is TYMXYVFVLWTNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9O4/c1-3(7(10,11)12)5(20)21-2-4(19)22-6(8(13,14)15)9(16,17)18/h6H,1-2H2.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 348.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 134465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).