methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate

C17H18FNO2 — CID 20516670

IUPACmethyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-8-14-4-2-3-5-16(14)19-12-13-6-9-15(18)10-7-13/h2-7,9-10,19H,8,11-12H2,1H3
InChIKeyXPKPCZWQOLTPGG-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.54
Rot. Bonds6

About methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate

methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate (PubChem CID 20516670) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate
PubChem CID20516670
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-8-14-4-2-3-5-16(14)19-12-13-6-9-15(18)10-7-13/h2-7,9-10,19H,8,11-12H2,1H3
InChIKeyXPKPCZWQOLTPGG-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate (CID 20516670) is methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate is COC(=O)CCc1ccccc1NCc1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate?
The InChIKey is XPKPCZWQOLTPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17(20)11-8-14-4-2-3-5-16(14)19-12-13-6-9-15(18)10-7-13/h2-7,9-10,19H,8,11-12H2,1H3.
What are the key properties of methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate?
methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate has a molecular weight of 287.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-fluorophenyl)methylamino]phenyl]propanoate is sourced from PubChem (CID 20516670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).