[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate

C10H11F5O3 — CID 175386379

IUPAC[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C1(C)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c1-3-7(16)17-4-6(8(2)5-18-8)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3
InChIKeyFIHMWTWMNMNBJK-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.32
Rot. Bonds5

About [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate

[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate (PubChem CID 175386379) has the molecular formula C10H11F5O3 and a molecular weight of 274.19 g/mol. Its IUPAC name is [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate
PubChem CID175386379
Molecular FormulaC10H11F5O3
Molecular Weight274.19 g/mol
Exact Mass274.06
IUPAC Name[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C1(C)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c1-3-7(16)17-4-6(8(2)5-18-8)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3
InChIKeyFIHMWTWMNMNBJK-UHFFFAOYSA-N
XLogP2.32
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate
CID 141274288
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
CID 170086005
(4,4,5-trifluoro-2-prop-2-enoyloxypentyl) prop-2-enoate
CID 89335761
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate?
The IUPAC name of [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate (CID 175386379) is [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate.
What is the SMILES notation for [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate?
The canonical SMILES for [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate is C=CC(=O)OCC(C1(C)CO1)C(F)(F)C(F)(F)F.
What is the InChIKey of [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate?
The InChIKey is FIHMWTWMNMNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O3/c1-3-7(16)17-4-6(8(2)5-18-8)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3.
What are the key properties of [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate?
[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate has a molecular weight of 274.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate is sourced from PubChem (CID 175386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).