(3-chloro-4-fluoroanilino) acetate

C8H7ClFNO2 — CID 174747227

IUPAC(3-chloro-4-fluoroanilino) acetate
SMILESCC(=O)ONc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNO2/c1-5(12)13-11-6-2-3-8(10)7(9)4-6/h2-4,11H,1H3
InChIKeyUSIOUPQYRHWUFJ-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.37
Rot. Bonds2

About (3-chloro-4-fluoroanilino) acetate

(3-chloro-4-fluoroanilino) acetate (PubChem CID 174747227) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is (3-chloro-4-fluoroanilino) acetate.

Molecular Properties

Compound Name(3-chloro-4-fluoroanilino) acetate
PubChem CID174747227
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name(3-chloro-4-fluoroanilino) acetate
SMILESCC(=O)ONc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNO2/c1-5(12)13-11-6-2-3-8(10)7(9)4-6/h2-4,11H,1H3
InChIKeyUSIOUPQYRHWUFJ-UHFFFAOYSA-N
XLogP2.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoroanilino) acetate?
The IUPAC name of (3-chloro-4-fluoroanilino) acetate (CID 174747227) is (3-chloro-4-fluoroanilino) acetate.
What is the SMILES notation for (3-chloro-4-fluoroanilino) acetate?
The canonical SMILES for (3-chloro-4-fluoroanilino) acetate is CC(=O)ONc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluoroanilino) acetate?
The InChIKey is USIOUPQYRHWUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-5(12)13-11-6-2-3-8(10)7(9)4-6/h2-4,11H,1H3.
What are the key properties of (3-chloro-4-fluoroanilino) acetate?
(3-chloro-4-fluoroanilino) acetate has a molecular weight of 203.60 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoroanilino) acetate is sourced from PubChem (CID 174747227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).