methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate

C16H15F2NO4 — CID 14855595

IUPACmethyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(N)cc2F)cc1F
InChIInChI=1S/C16H15F2NO4/c1-9(16(20)21-2)22-14-6-4-11(8-13(14)18)23-15-5-3-10(19)7-12(15)17/h3-9H,19H2,1-2H3
InChIKeyGNUJSIYDKNHOHT-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate

methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate (PubChem CID 14855595) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate
PubChem CID14855595
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namemethyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(N)cc2F)cc1F
InChIInChI=1S/C16H15F2NO4/c1-9(16(20)21-2)22-14-6-4-11(8-13(14)18)23-15-5-3-10(19)7-12(15)17/h3-9H,19H2,1-2H3
InChIKeyGNUJSIYDKNHOHT-UHFFFAOYSA-N
XLogP3.28
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorophenoxy)propanamide
CID 43259260
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
methyl (2S)-2-(2-bromo-5-fluorophenoxy)propanoate
CID 103338122
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate (CID 14855595) is methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ccc(N)cc2F)cc1F.
What is the InChIKey of methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate?
The InChIKey is GNUJSIYDKNHOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-9(16(20)21-2)22-14-6-4-11(8-13(14)18)23-15-5-3-10(19)7-12(15)17/h3-9H,19H2,1-2H3.
What are the key properties of methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate?
methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate has a molecular weight of 323.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate is sourced from PubChem (CID 14855595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).