2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate

C12H14F6O4 — CID 53251467

IUPAC2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-6(2)5-21-9(20)10(11(13,14)15,12(16,17)18)22-8(19)7(3)4/h6H,3,5H2,1-2,4H3
InChIKeyLOSDOEPBTWACAV-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.17
Rot. Bonds5

About 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate

2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 53251467) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID53251467
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-6(2)5-21-9(20)10(11(13,14)15,12(16,17)18)22-8(19)7(3)4/h6H,3,5H2,1-2,4H3
InChIKeyLOSDOEPBTWACAV-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (CID 53251467) is 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OC(C(=O)OCC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is LOSDOEPBTWACAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O4/c1-6(2)5-21-9(20)10(11(13,14)15,12(16,17)18)22-8(19)7(3)4/h6H,3,5H2,1-2,4H3.
What are the key properties of 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 336.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).