ethyl 5-(2,3,4-trifluorophenyl)pentanoate

C13H15F3O2 — CID 67632318

IUPACethyl 5-(2,3,4-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3O2/c1-2-18-11(17)6-4-3-5-9-7-8-10(14)13(16)12(9)15/h7-8H,2-6H2,1H3
InChIKeyJJMLQHVNIUFTNB-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.38
Rot. Bonds6

About ethyl 5-(2,3,4-trifluorophenyl)pentanoate

ethyl 5-(2,3,4-trifluorophenyl)pentanoate (PubChem CID 67632318) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 5-(2,3,4-trifluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2,3,4-trifluorophenyl)pentanoate
PubChem CID67632318
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Nameethyl 5-(2,3,4-trifluorophenyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3O2/c1-2-18-11(17)6-4-3-5-9-7-8-10(14)13(16)12(9)15/h7-8H,2-6H2,1H3
InChIKeyJJMLQHVNIUFTNB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 5-(2,3,4-trifluorophenyl)pentanoate 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

1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
CID 139826733
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
CID 142696968
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
diethyl hexanedioate
CID 160747628
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,4-trifluorophenyl)pentanoate?
The IUPAC name of ethyl 5-(2,3,4-trifluorophenyl)pentanoate (CID 67632318) is ethyl 5-(2,3,4-trifluorophenyl)pentanoate.
What is the SMILES notation for ethyl 5-(2,3,4-trifluorophenyl)pentanoate?
The canonical SMILES for ethyl 5-(2,3,4-trifluorophenyl)pentanoate is CCOC(=O)CCCCc1ccc(F)c(F)c1F.
What is the InChIKey of ethyl 5-(2,3,4-trifluorophenyl)pentanoate?
The InChIKey is JJMLQHVNIUFTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-18-11(17)6-4-3-5-9-7-8-10(14)13(16)12(9)15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-(2,3,4-trifluorophenyl)pentanoate?
ethyl 5-(2,3,4-trifluorophenyl)pentanoate has a molecular weight of 260.25 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,4-trifluorophenyl)pentanoate is sourced from PubChem (CID 67632318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).