prop-2-enoyl 2,4,5-trifluorobenzoate

C10H5F3O3 — CID 87857019

IUPACprop-2-enoyl 2,4,5-trifluorobenzoate
SMILESC=CC(=O)OC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H5F3O3/c1-2-9(14)16-10(15)5-3-7(12)8(13)4-6(5)11/h2-4H,1H2
InChIKeyKFIYRUZGOMIIMY-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.97
Rot. Bonds2

About prop-2-enoyl 2,4,5-trifluorobenzoate

prop-2-enoyl 2,4,5-trifluorobenzoate (PubChem CID 87857019) has the molecular formula C10H5F3O3 and a molecular weight of 230.14 g/mol. Its IUPAC name is prop-2-enoyl 2,4,5-trifluorobenzoate.

Molecular Properties

Compound Nameprop-2-enoyl 2,4,5-trifluorobenzoate
PubChem CID87857019
Molecular FormulaC10H5F3O3
Molecular Weight230.14 g/mol
Exact Mass230.02
IUPAC Nameprop-2-enoyl 2,4,5-trifluorobenzoate
SMILESC=CC(=O)OC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H5F3O3/c1-2-9(14)16-10(15)5-3-7(12)8(13)4-6(5)11/h2-4H,1H2
InChIKeyKFIYRUZGOMIIMY-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 164845102
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one
CID 83957904
prop-2-enoyl 4-methylfuran-2-carboxylate
CID 175177546
prop-2-enoyl 3-aminobenzoate
CID 150356533
1,2,2-trihydroxyethenyl prop-2-enoate
CID 140527484
prop-2-enoyl 6,8-dimethyl-3,4-dihydro-2H-chromene-5-carboxylate
CID 19792341
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
1-(4-ethenyl-2,5-difluorophenyl)ethanone
CID 142110375
2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one
CID 22953700
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
1-(1,2-dichloroethenyl)-2,4,5-trifluorobenzene
CID 123526048

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2,4,5-trifluorobenzoate?
The IUPAC name of prop-2-enoyl 2,4,5-trifluorobenzoate (CID 87857019) is prop-2-enoyl 2,4,5-trifluorobenzoate.
What is the SMILES notation for prop-2-enoyl 2,4,5-trifluorobenzoate?
The canonical SMILES for prop-2-enoyl 2,4,5-trifluorobenzoate is C=CC(=O)OC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of prop-2-enoyl 2,4,5-trifluorobenzoate?
The InChIKey is KFIYRUZGOMIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O3/c1-2-9(14)16-10(15)5-3-7(12)8(13)4-6(5)11/h2-4H,1H2.
What are the key properties of prop-2-enoyl 2,4,5-trifluorobenzoate?
prop-2-enoyl 2,4,5-trifluorobenzoate has a molecular weight of 230.14 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2,4,5-trifluorobenzoate is sourced from PubChem (CID 87857019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).