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

C9H8F6O4 — CID 53251464

IUPACmethyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-4(2)5(16)19-7(6(17)18-3,8(10,11)12)9(13,14)15/h1H2,2-3H3
InChIKeyHKHIDBKEDPWSMH-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.14
Rot. Bonds3

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

methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 53251464) has the molecular formula C9H8F6O4 and a molecular weight of 294.15 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID53251464
Molecular FormulaC9H8F6O4
Molecular Weight294.15 g/mol
Exact Mass294.03
IUPAC Namemethyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-4(2)5(16)19-7(6(17)18-3,8(10,11)12)9(13,14)15/h1H2,2-3H3
InChIKeyHKHIDBKEDPWSMH-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (CID 53251464) is methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is HKHIDBKEDPWSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O4/c1-4(2)5(16)19-7(6(17)18-3,8(10,11)12)9(13,14)15/h1H2,2-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 294.15 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).