methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate

C9H8Cl2FNO2 — CID 164549889

IUPACmethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c(F)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c1-15-6(14)3-4-2-5(13)9(12)8(11)7(4)10/h2H,3,13H2,1H3
InChIKeyINNLPEBNJNMMKB-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate

methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate (PubChem CID 164549889) has the molecular formula C9H8Cl2FNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate
PubChem CID164549889
Molecular FormulaC9H8Cl2FNO2
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Namemethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c(F)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c1-15-6(14)3-4-2-5(13)9(12)8(11)7(4)10/h2H,3,13H2,1H3
InChIKeyINNLPEBNJNMMKB-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-Amino-2-chloro-4-fluorophenyl)propanoic acid
CID 54243036
Ethyl 2-(2-chloro-4-fluoro-5-hydrazinylphenyl)acetate
CID 57042633
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
CID 57179795
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
CID 57252715
Propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
CID 57288597
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
CID 69297881
Ethyl 2-(3-amino-6-chloro-2-fluorophenyl)acetate
CID 89606129
Ethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 155748190
Ethyl 2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 164549743
Methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
CID 164549914
[3-[Carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium
CID 166132486
2-(5-Amino-2,3-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132487

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate?
The IUPAC name of methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate (CID 164549889) is methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate is COC(=O)Cc1cc(N)c(F)c(Cl)c1Cl.
What is the InChIKey of methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate?
The InChIKey is INNLPEBNJNMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2/c1-15-6(14)3-4-2-5(13)9(12)8(11)7(4)10/h2H,3,13H2,1H3.
What are the key properties of methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate?
methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate has a molecular weight of 252.07 g/mol, XLogP of 2.43, 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-2,3-dichloro-4-fluorophenyl)acetate is sourced from PubChem (CID 164549889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).