propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate

C9H13F3O3 — CID 139680991

IUPACpropyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
SMILESC=C(COCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C9H13F3O3/c1-3-4-15-8(13)7(2)5-14-6-9(10,11)12/h2-6H2,1H3
InChIKeyQYMRLYMEYFFUQZ-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.07
Rot. Bonds6

About propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate

propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate (PubChem CID 139680991) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
PubChem CID139680991
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namepropyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
SMILESC=C(COCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C9H13F3O3/c1-3-4-15-8(13)7(2)5-14-6-9(10,11)12/h2-6H2,1H3
InChIKeyQYMRLYMEYFFUQZ-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.07
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

ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
3-aminopropyl 2-(butoxymethyl)prop-2-enoate
CID 174450867
hexyl 2-(2-methoxyethoxymethyl)prop-2-enoate
CID 102229803
dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 87095136
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
propyl 2-silylprop-2-enoate
CID 173152802

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate?
The IUPAC name of propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate (CID 139680991) is propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate.
What is the SMILES notation for propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate?
The canonical SMILES for propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate is C=C(COCC(F)(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate?
The InChIKey is QYMRLYMEYFFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-4-15-8(13)7(2)5-14-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate?
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate has a molecular weight of 226.19 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139680991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).