methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate

C13H13F3O2 — CID 14917299

IUPACmethyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-3-10(9-7-5-4-6-8-9)11(12(17)18-2)13(14,15)16/h3-8,10-11H,1H2,2H3
InChIKeyUMSJPHUXAQGJGN-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate

methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 14917299) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID14917299
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-3-10(9-7-5-4-6-8-9)11(12(17)18-2)13(14,15)16/h3-8,10-11H,1H2,2H3
InChIKeyUMSJPHUXAQGJGN-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylpropionic acid
CID 10296
Sodium Phenylbutyrate
CID 5258
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ibuprofen, Sodium Salt
CID 5338317

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate (CID 14917299) is methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate is C=CC(c1ccccc1)C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is UMSJPHUXAQGJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-3-10(9-7-5-4-6-8-9)11(12(17)18-2)13(14,15)16/h3-8,10-11H,1H2,2H3.
What are the key properties of methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate?
methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 258.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 14917299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).