[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate

C9H7F7O4 — CID 166810413

IUPAC[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C9H7F7O4/c1-3-4(17)19-5(2)6(10,11)7(18,8(12,13)14)20-9(5,15)16/h3,18H,1H2,2H3
InChIKeyBWSYHFHLRBPNHE-UHFFFAOYSA-N
MW312.14 g/mol
LogP1.98
Rot. Bonds2

About [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate

[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate (PubChem CID 166810413) has the molecular formula C9H7F7O4 and a molecular weight of 312.14 g/mol. Its IUPAC name is [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
PubChem CID166810413
Molecular FormulaC9H7F7O4
Molecular Weight312.14 g/mol
Exact Mass312.02
IUPAC Name[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C9H7F7O4/c1-3-4(17)19-5(2)6(10,11)7(18,8(12,13)14)20-9(5,15)16/h3,18H,1H2,2H3
InChIKeyBWSYHFHLRBPNHE-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,4-Difluoro-5-hydroxy-2,2,5-tris(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676389
[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676395
[5,5-Difluoro-6-hydroxy-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl prop-2-enoate
CID 57676400
[3-Tert-butyl-4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676416
[4,4-Difluoro-5-hydroxy-2,2,5-tris(trifluoromethyl)oxolan-3-yl] 2-methylprop-2-enoate
CID 57676469
[3-(Acetyloxymethyl)-4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] 2-methylprop-2-enoate
CID 57676472
[4,4-Difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676484
[4,4-Difluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate
CID 57676534
[4,4-Difluoro-5-hydroxy-3-(methoxymethyl)-5-(trifluoromethyl)oxolan-3-yl] 2-methylprop-2-enoate
CID 57676553
Methacrylic acid 4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolane-3-yl ester
CID 57676561
[4,4-Difluoro-5-hydroxy-3-(methoxymethyl)-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676586
[3-Ethyl-4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 57676616

Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate?
The IUPAC name of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate (CID 166810413) is [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate?
The canonical SMILES for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate is C=CC(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate?
The InChIKey is BWSYHFHLRBPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7O4/c1-3-4(17)19-5(2)6(10,11)7(18,8(12,13)14)20-9(5,15)16/h3,18H,1H2,2H3.
What are the key properties of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate?
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate has a molecular weight of 312.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate is sourced from PubChem (CID 166810413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).