butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate

C13H14ClFO2 — CID 11253883

IUPACbutyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)/C(F)=C\c1ccccc1Cl
InChIInChI=1S/C13H14ClFO2/c1-2-3-8-17-13(16)12(15)9-10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3/b12-9+
InChIKeyFVUWHVKRYCONQG-FMIVXFBMSA-N
MW256.70 g/mol
LogP3.99
Rot. Bonds5

About butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate

butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate (PubChem CID 11253883) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
PubChem CID11253883
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Namebutyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)/C(F)=C\c1ccccc1Cl
InChIInChI=1S/C13H14ClFO2/c1-2-3-8-17-13(16)12(15)9-10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3/b12-9+
InChIKeyFVUWHVKRYCONQG-FMIVXFBMSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-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

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate?
The IUPAC name of butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate (CID 11253883) is butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate is CCCCOC(=O)/C(F)=C\c1ccccc1Cl.
What is the InChIKey of butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate?
The InChIKey is FVUWHVKRYCONQG-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-2-3-8-17-13(16)12(15)9-10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3/b12-9+.
What are the key properties of butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate?
butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate has a molecular weight of 256.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 11253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).