1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate

C7H9F3O2 — CID 169449580

IUPAC1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(F)(F)CF
InChIInChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-7(9,10)4-8/h3H,4H2,1-2H3/b5-3+
InChIKeyCUTUHGDZQCOUTF-HWKANZROSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds3

About 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate

1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate (PubChem CID 169449580) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate
PubChem CID169449580
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(F)(F)CF
InChIInChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-7(9,10)4-8/h3H,4H2,1-2H3/b5-3+
InChIKeyCUTUHGDZQCOUTF-HWKANZROSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,2-trifluoroethyl 2-oxopropanoate
CID 87729928
(1,1,2,2-tetrafluoro-2-hydroxyethyl) 2-methylbut-2-enoate
CID 173263422
1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139915858
1,1,2-trifluoroethyl 2,3,3-trifluoroprop-2-enoate
CID 140506877
1,1,2-trifluoroethyl 2-fluoroacetate
CID 151748690
1,1,2-trifluoroethyl N-ethylcarbamate
CID 173025473
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
2-methyloctan-2-yl 2-methylbut-2-enoate
CID 91346292
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
prop-2-enyl 2-methylbut-2-eneperoxoate
CID 174471999
(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
CID 5367751
trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
CID 91244071

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate?
The IUPAC name of 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate (CID 169449580) is 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate?
The InChIKey is CUTUHGDZQCOUTF-HWKANZROSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-5(2)6(11)12-7(9,10)4-8/h3H,4H2,1-2H3/b5-3+.
What are the key properties of 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate?
1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate has a molecular weight of 182.14 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 169449580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).