methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate

C18H19Br2FN2O3 — CID 87484894

IUPACmethyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCCNc1cc(Oc2c(Br)cc(CC(F)C(=O)OC)cc2Br)ccc1N
InChIInChI=1S/C18H19Br2FN2O3/c1-3-23-16-9-11(4-5-15(16)22)26-17-12(19)6-10(7-13(17)20)8-14(21)18(24)25-2/h4-7,9,14,23H,3,8,22H2,1-2H3
InChIKeyXWTOKQXFUOMYHV-UHFFFAOYSA-N
MW490.17 g/mol
LogP5.07
Rot. Bonds7

About methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate

methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate (PubChem CID 87484894) has the molecular formula C18H19Br2FN2O3 and a molecular weight of 490.17 g/mol. Its IUPAC name is methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate
PubChem CID87484894
Molecular FormulaC18H19Br2FN2O3
Molecular Weight490.17 g/mol
Exact Mass487.97
IUPAC Namemethyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCCNc1cc(Oc2c(Br)cc(CC(F)C(=O)OC)cc2Br)ccc1N
InChIInChI=1S/C18H19Br2FN2O3/c1-3-23-16-9-11(4-5-15(16)22)26-17-12(19)6-10(7-13(17)20)8-14(21)18(24)25-2/h4-7,9,14,23H,3,8,22H2,1-2H3
InChIKeyXWTOKQXFUOMYHV-UHFFFAOYSA-N
XLogP5.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.17
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate (CID 87484894) is methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate is CCNc1cc(Oc2c(Br)cc(CC(F)C(=O)OC)cc2Br)ccc1N.
What is the InChIKey of methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The InChIKey is XWTOKQXFUOMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2FN2O3/c1-3-23-16-9-11(4-5-15(16)22)26-17-12(19)6-10(7-13(17)20)8-14(21)18(24)25-2/h4-7,9,14,23H,3,8,22H2,1-2H3.
What are the key properties of methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate has a molecular weight of 490.17 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate is sourced from PubChem (CID 87484894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).