3-acetamidopropyl 2-chloro-3-fluorobenzoate

C12H13ClFNO3 — CID 71988086

IUPAC3-acetamidopropyl 2-chloro-3-fluorobenzoate
SMILESCC(=O)NCCCOC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3/c1-8(16)15-6-3-7-18-12(17)9-4-2-5-10(14)11(9)13/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyVCQQVPDEVGVDBY-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.16
Rot. Bonds5

About 3-acetamidopropyl 2-chloro-3-fluorobenzoate

3-acetamidopropyl 2-chloro-3-fluorobenzoate (PubChem CID 71988086) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-acetamidopropyl 2-chloro-3-fluorobenzoate.

Molecular Properties

Compound Name3-acetamidopropyl 2-chloro-3-fluorobenzoate
PubChem CID71988086
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name3-acetamidopropyl 2-chloro-3-fluorobenzoate
SMILESCC(=O)NCCCOC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3/c1-8(16)15-6-3-7-18-12(17)9-4-2-5-10(14)11(9)13/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyVCQQVPDEVGVDBY-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 2-chloro-3-fluorobenzoate?
The IUPAC name of 3-acetamidopropyl 2-chloro-3-fluorobenzoate (CID 71988086) is 3-acetamidopropyl 2-chloro-3-fluorobenzoate.
What is the SMILES notation for 3-acetamidopropyl 2-chloro-3-fluorobenzoate?
The canonical SMILES for 3-acetamidopropyl 2-chloro-3-fluorobenzoate is CC(=O)NCCCOC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 3-acetamidopropyl 2-chloro-3-fluorobenzoate?
The InChIKey is VCQQVPDEVGVDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-8(16)15-6-3-7-18-12(17)9-4-2-5-10(14)11(9)13/h2,4-5H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 3-acetamidopropyl 2-chloro-3-fluorobenzoate?
3-acetamidopropyl 2-chloro-3-fluorobenzoate has a molecular weight of 273.69 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 2-chloro-3-fluorobenzoate is sourced from PubChem (CID 71988086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).