ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate

C12H13ClFNO2 — CID 91019877

IUPACethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,15H,2,6-7H2,1H3/b15-8-
InChIKeySQEXGZMWEJTMRY-NVNXTCNLSA-N
MW257.69 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate

ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate (PubChem CID 91019877) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate
PubChem CID91019877
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Nameethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,15H,2,6-7H2,1H3/b15-8-
InChIKeySQEXGZMWEJTMRY-NVNXTCNLSA-N
XLogP2.99
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate 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 ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate?
The IUPAC name of ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate (CID 91019877) is ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate is [H]/N=C(\CC(=O)OCC)Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate?
The InChIKey is SQEXGZMWEJTMRY-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,15H,2,6-7H2,1H3/b15-8-.
What are the key properties of ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate?
ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate has a molecular weight of 257.69 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-fluorophenyl)-3-iminobutanoate is sourced from PubChem (CID 91019877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).