propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate

C7H8F4O2 — CID 54395399

IUPACpropyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCCCOC(=O)C(=CF)C(F)(F)F
InChIInChI=1S/C7H8F4O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h4H,2-3H2,1H3
InChIKeyVJOQNHKCRCZOBA-UHFFFAOYSA-N
MW200.13 g/mol
LogP2.36
Rot. Bonds3

About propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate

propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 54395399) has the molecular formula C7H8F4O2 and a molecular weight of 200.13 g/mol. Its IUPAC name is propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID54395399
Molecular FormulaC7H8F4O2
Molecular Weight200.13 g/mol
Exact Mass200.05
IUPAC Namepropyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCCCOC(=O)C(=CF)C(F)(F)F
InChIInChI=1S/C7H8F4O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h4H,2-3H2,1H3
InChIKeyVJOQNHKCRCZOBA-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl 3-fluoro-2-(trifluoromethyl)prop-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

ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
dipropyl 2-(2,2-difluoroethylidene)propanedioate
CID 138677003
propyl 2,2-difluorobutanoate
CID 88537819
propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate
CID 53374908
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924

Frequently Asked Questions

What is the IUPAC name of propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 54395399) is propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate is CCCOC(=O)C(=CF)C(F)(F)F.
What is the InChIKey of propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VJOQNHKCRCZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate?
propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 200.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 54395399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).