[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate

C11H12F8O4 — CID 89172038

IUPAC[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(O)(OC(C)(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F8O4/c1-5(2)6(20)22-11(18,19)8(21,10(15,16)17)23-7(3,4)9(12,13)14/h21H,1H2,2-4H3
InChIKeyXZNMCVITRIMJDI-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.31
Rot. Bonds5

About [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate

[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate (PubChem CID 89172038) has the molecular formula C11H12F8O4 and a molecular weight of 360.20 g/mol. Its IUPAC name is [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
PubChem CID89172038
Molecular FormulaC11H12F8O4
Molecular Weight360.20 g/mol
Exact Mass360.06
IUPAC Name[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(O)(OC(C)(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F8O4/c1-5(2)6(20)22-11(18,19)8(21,10(15,16)17)23-7(3,4)9(12,13)14/h21H,1H2,2-4H3
InChIKeyXZNMCVITRIMJDI-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate (CID 89172038) is [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(O)(OC(C)(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate?
The InChIKey is XZNMCVITRIMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O4/c1-5(2)6(20)22-11(18,19)8(21,10(15,16)17)23-7(3,4)9(12,13)14/h21H,1H2,2-4H3.
What are the key properties of [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate?
[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate has a molecular weight of 360.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89172038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).