methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate

C16H13F2NO2 — CID 90725289

IUPACmethyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate
SMILESCOC(=O)C(/C=N/c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H13F2NO2/c1-21-16(20)15(11-4-2-5-12(17)8-11)10-19-14-7-3-6-13(18)9-14/h2-10,15H,1H3/b19-10+
InChIKeySJFNEZORXIXADH-VXLYETTFSA-N
MW289.28 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate

methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate (PubChem CID 90725289) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate
PubChem CID90725289
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Namemethyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate
SMILESCOC(=O)C(/C=N/c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H13F2NO2/c1-21-16(20)15(11-4-2-5-12(17)8-11)10-19-14-7-3-6-13(18)9-14/h2-10,15H,1H3/b19-10+
InChIKeySJFNEZORXIXADH-VXLYETTFSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate?
The IUPAC name of methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate (CID 90725289) is methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate.
What is the SMILES notation for methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate?
The canonical SMILES for methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate is COC(=O)C(/C=N/c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate?
The InChIKey is SJFNEZORXIXADH-VXLYETTFSA-N. The full InChI is InChI=1S/C16H13F2NO2/c1-21-16(20)15(11-4-2-5-12(17)8-11)10-19-14-7-3-6-13(18)9-14/h2-10,15H,1H3/b19-10+.
What are the key properties of methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate?
methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate has a molecular weight of 289.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorophenyl)-3-(3-fluorophenyl)iminopropanoate is sourced from PubChem (CID 90725289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).