2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate

C10H13F3O4 — CID 87690665

IUPAC2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)F.CC=C(C)C(=O)O
InChIInChI=1S/C5H5F3O2.C5H8O2/c1-2-4(9)10-3-5(6,7)8;1-3-4(2)5(6)7/h2H,1,3H2;3H,1-2H3,(H,6,7)
InChIKeyIBDMAHFRAFXRNY-UHFFFAOYSA-N
MW254.20 g/mol
LogP2.32
Rot. Bonds3

About 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate

2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate (PubChem CID 87690665) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
PubChem CID87690665
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)F.CC=C(C)C(=O)O
InChIInChI=1S/C5H5F3O2.C5H8O2/c1-2-4(9)10-3-5(6,7)8;1-3-4(2)5(6)7/h2H,1,3H2;3H,1-2H3,(H,6,7)
InChIKeyIBDMAHFRAFXRNY-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
ethyl carbamate;(E)-2-methylbut-2-enoic acid
CID 22492613
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate;2-methylprop-2-enyl prop-2-enoate;tetrafluoromethane
CID 54085907
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate?
The IUPAC name of 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate (CID 87690665) is 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate.
What is the SMILES notation for 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate?
The canonical SMILES for 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate is C=CC(=O)OCC(F)(F)F.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate?
The InChIKey is IBDMAHFRAFXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2.C5H8O2/c1-2-4(9)10-3-5(6,7)8;1-3-4(2)5(6)7/h2H,1,3H2;3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate?
2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate has a molecular weight of 254.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate is sourced from PubChem (CID 87690665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).