methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

C16H14Br2FNO3 — CID 57435286

IUPACmethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3
InChIKeyBQJVOTIAFRFMMN-UHFFFAOYSA-N
MW447.10 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (PubChem CID 57435286) has the molecular formula C16H14Br2FNO3 and a molecular weight of 447.10 g/mol. Its IUPAC name is methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
PubChem CID57435286
Molecular FormulaC16H14Br2FNO3
Molecular Weight447.10 g/mol
Exact Mass444.93
IUPAC Namemethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3
InChIKeyBQJVOTIAFRFMMN-UHFFFAOYSA-N
XLogP4.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.10
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-Dibromo-4-(3-amino-benzyloxy)phenyl]propionic acid
CID 10202877
3-(3,5-Dibromo-4-{[3-(ethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 9825337
(2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid
CID 16117943
3-[4-[[3-Amino-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromophenyl]propanoic acid
CID 44124158
3-[3,5-Dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
CID 44124846
Methyl 3-[4-(4,3-diamino-phenoxy)-3,5-dibromo-phenyl]-2-fluoro-propanoate
CID 57435275
Methyl 2-fluoro-3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]propanoate
CID 57435285
Methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromo-phenyl]-2-fluoro-propanoate
CID 57452909
3-[3,5-Dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69013488
3-[3,5-Dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69013729
3-[3,5-Dibromo-4-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 69014327
3-[4-[(3-Amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid
CID 69014719

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (CID 57435286) is methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is COC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1.
What is the InChIKey of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The InChIKey is BQJVOTIAFRFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3.
What are the key properties of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate has a molecular weight of 447.10 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is sourced from PubChem (CID 57435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).