methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate

C9H9ClFNO2 — CID 57179795

IUPACmethyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-14-9(13)3-5-2-8(12)7(11)4-6(5)10/h2,4H,3,12H2,1H3
InChIKeyAKZCQGDYKGLZAZ-UHFFFAOYSA-N
MW217.63 g/mol
LogP1.78
Rot. Bonds2

About methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate

methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate (PubChem CID 57179795) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
PubChem CID57179795
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-14-9(13)3-5-2-8(12)7(11)4-6(5)10/h2,4H,3,12H2,1H3
InChIKeyAKZCQGDYKGLZAZ-UHFFFAOYSA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(5-amino-2-chloro-4-fluorophenyl)acetate?
The IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate (CID 57179795) is methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate is COC(=O)Cc1cc(N)c(F)cc1Cl.
What is the InChIKey of methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate?
The InChIKey is AKZCQGDYKGLZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-14-9(13)3-5-2-8(12)7(11)4-6(5)10/h2,4H,3,12H2,1H3.
What are the key properties of methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate?
methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate has a molecular weight of 217.63 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate is sourced from PubChem (CID 57179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).