methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate

C17H18F2N2O2 — CID 118063651

IUPACmethyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCCNCc2cccc(F)c2)c1
InChIInChI=1S/C17H18F2N2O2/c1-23-17(22)13-5-6-15(19)16(10-13)21-8-7-20-11-12-3-2-4-14(18)9-12/h2-6,9-10,20-21H,7-8,11H2,1H3
InChIKeyXZUNPZBQGZFBIY-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.95
Rot. Bonds7

About methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate

methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate (PubChem CID 118063651) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate
PubChem CID118063651
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namemethyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCCNCc2cccc(F)c2)c1
InChIInChI=1S/C17H18F2N2O2/c1-23-17(22)13-5-6-15(19)16(10-13)21-8-7-20-11-12-3-2-4-14(18)9-12/h2-6,9-10,20-21H,7-8,11H2,1H3
InChIKeyXZUNPZBQGZFBIY-UHFFFAOYSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
CID 118069999
methyl 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585887
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 3-fluorobenzoate
CID 521184
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate (CID 118063651) is methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate is COC(=O)c1ccc(F)c(NCCNCc2cccc(F)c2)c1.
What is the InChIKey of methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate?
The InChIKey is XZUNPZBQGZFBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-23-17(22)13-5-6-15(19)16(10-13)21-8-7-20-11-12-3-2-4-14(18)9-12/h2-6,9-10,20-21H,7-8,11H2,1H3.
What are the key properties of methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate?
methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate has a molecular weight of 320.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate is sourced from PubChem (CID 118063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).