methyl 3-amino-5-chloro-4-fluorobenzoate

C8H7ClFNO2 — CID 82874428

IUPACmethyl 3-amino-5-chloro-4-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3
InChIKeyCJMAXUWQSZBVPY-UHFFFAOYSA-N
MW203.60 g/mol
LogP1.85
Rot. Bonds1

About methyl 3-amino-5-chloro-4-fluorobenzoate

methyl 3-amino-5-chloro-4-fluorobenzoate (PubChem CID 82874428) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is methyl 3-amino-5-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-chloro-4-fluorobenzoate
PubChem CID82874428
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Namemethyl 3-amino-5-chloro-4-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3
InChIKeyCJMAXUWQSZBVPY-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 51.85
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 3-amino-5-chloro-4-fluorobenzoate?
The IUPAC name of methyl 3-amino-5-chloro-4-fluorobenzoate (CID 82874428) is methyl 3-amino-5-chloro-4-fluorobenzoate.
What is the SMILES notation for methyl 3-amino-5-chloro-4-fluorobenzoate?
The canonical SMILES for methyl 3-amino-5-chloro-4-fluorobenzoate is COC(=O)c1cc(N)c(F)c(Cl)c1.
What is the InChIKey of methyl 3-amino-5-chloro-4-fluorobenzoate?
The InChIKey is CJMAXUWQSZBVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3.
What are the key properties of methyl 3-amino-5-chloro-4-fluorobenzoate?
methyl 3-amino-5-chloro-4-fluorobenzoate has a molecular weight of 203.60 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-chloro-4-fluorobenzoate is sourced from PubChem (CID 82874428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).