ethyl 2-amino-5,6-dichloro-3-fluorobenzoate

C9H8Cl2FNO2 — CID 130486597

IUPACethyl 2-amino-5,6-dichloro-3-fluorobenzoate
SMILESCCOC(=O)c1c(N)c(F)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c1-2-15-9(14)6-7(11)4(10)3-5(12)8(6)13/h3H,2,13H2,1H3
InChIKeySYEWLZFWXVGABJ-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.89
Rot. Bonds2

About ethyl 2-amino-5,6-dichloro-3-fluorobenzoate

ethyl 2-amino-5,6-dichloro-3-fluorobenzoate (PubChem CID 130486597) has the molecular formula C9H8Cl2FNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is ethyl 2-amino-5,6-dichloro-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5,6-dichloro-3-fluorobenzoate
PubChem CID130486597
Molecular FormulaC9H8Cl2FNO2
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Nameethyl 2-amino-5,6-dichloro-3-fluorobenzoate
SMILESCCOC(=O)c1c(N)c(F)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c1-2-15-9(14)6-7(11)4(10)3-5(12)8(6)13/h3H,2,13H2,1H3
InChIKeySYEWLZFWXVGABJ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-amino-5,6-dichloro-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate
CID 163198213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5,6-dichloro-3-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5,6-dichloro-3-fluorobenzoate (CID 130486597) is ethyl 2-amino-5,6-dichloro-3-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5,6-dichloro-3-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5,6-dichloro-3-fluorobenzoate is CCOC(=O)c1c(N)c(F)cc(Cl)c1Cl.
What is the InChIKey of ethyl 2-amino-5,6-dichloro-3-fluorobenzoate?
The InChIKey is SYEWLZFWXVGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2/c1-2-15-9(14)6-7(11)4(10)3-5(12)8(6)13/h3H,2,13H2,1H3.
What are the key properties of ethyl 2-amino-5,6-dichloro-3-fluorobenzoate?
ethyl 2-amino-5,6-dichloro-3-fluorobenzoate has a molecular weight of 252.07 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5,6-dichloro-3-fluorobenzoate is sourced from PubChem (CID 130486597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).