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

C13H16F6O4 — CID 53251468

IUPAC3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-7(2)5-6-22-10(21)11(12(14,15)16,13(17,18)19)23-9(20)8(3)4/h7H,3,5-6H2,1-2,4H3
InChIKeyUKHLKJVJKACCLI-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.56
Rot. Bonds6

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

3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 53251468) has the molecular formula C13H16F6O4 and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID53251468
Molecular FormulaC13H16F6O4
Molecular Weight350.26 g/mol
Exact Mass350.10
IUPAC Name3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-7(2)5-6-22-10(21)11(12(14,15)16,13(17,18)19)23-9(20)8(3)4/h7H,3,5-6H2,1-2,4H3
InChIKeyUKHLKJVJKACCLI-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.56
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 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (CID 53251468) is 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is UKHLKJVJKACCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O4/c1-7(2)5-6-22-10(21)11(12(14,15)16,13(17,18)19)23-9(20)8(3)4/h7H,3,5-6H2,1-2,4H3.
What are the key properties of 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 350.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).