ethyl 4-(3-fluorophenyl)-3-iminobutanoate

C12H14FNO2 — CID 91284169

IUPACethyl 4-(3-fluorophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1cccc(F)c1
InChIInChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-
InChIKeySUTLAIYHBIPTHV-KAMYIIQDSA-N
MW223.25 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-(3-fluorophenyl)-3-iminobutanoate

ethyl 4-(3-fluorophenyl)-3-iminobutanoate (PubChem CID 91284169) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-3-iminobutanoate
PubChem CID91284169
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Nameethyl 4-(3-fluorophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1cccc(F)c1
InChIInChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-
InChIKeySUTLAIYHBIPTHV-KAMYIIQDSA-N
XLogP2.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-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

Related Compounds

2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
3-benzyl-1,2-oxazol-5(4H)-one
CID 16765178
Ethyl 3-fluoro-3-phenylpropanoate
CID 12566377
Ethyl 2-fluoro-3-phenylpropanoate
CID 15578251
Ethyl 2-fluoro-4-phenylbutanoate
CID 15709369
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649
Methyl 4-(4-fluorophenyl)butanoate
CID 140723
Ethyl 3-(2-fluorophenyl)propanoate
CID 14879014
ethyl (2Z)-2-(4-fluorophenyl)-2-methoxyiminoacetate
CID 56601405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorophenyl)-3-iminobutanoate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-3-iminobutanoate (CID 91284169) is ethyl 4-(3-fluorophenyl)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-3-iminobutanoate is [H]/N=C(\CC(=O)OCC)Cc1cccc(F)c1.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-3-iminobutanoate?
The InChIKey is SUTLAIYHBIPTHV-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-.
What are the key properties of ethyl 4-(3-fluorophenyl)-3-iminobutanoate?
ethyl 4-(3-fluorophenyl)-3-iminobutanoate has a molecular weight of 223.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-3-iminobutanoate is sourced from PubChem (CID 91284169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).