2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate

C8H11F3O3 — CID 87174824

IUPAC2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
SMILESC=C(CCOC)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-6(3-4-13-2)7(12)14-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyDUWAABLZWKKIJE-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.68
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate

2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate (PubChem CID 87174824) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
PubChem CID87174824
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
SMILESC=C(CCOC)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-6(3-4-13-2)7(12)14-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyDUWAABLZWKKIJE-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
1,1,1-trifluoro-4-methoxybutan-2-one
CID 62962965
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
CID 154229295
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506207
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
CID 139680979
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
CID 135222150

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate (CID 87174824) is 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate is C=C(CCOC)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate?
The InChIKey is DUWAABLZWKKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-6(3-4-13-2)7(12)14-5-8(9,10)11/h1,3-5H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate?
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate has a molecular weight of 212.17 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate is sourced from PubChem (CID 87174824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).