ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate

C14H17BrFNO3 — CID 61006888

IUPACethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H17BrFNO3/c1-3-5-17(9-13(18)20-4-2)14(19)10-6-11(15)8-12(16)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyCSZJXANIXNMSIS-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate

ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate (PubChem CID 61006888) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate
PubChem CID61006888
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Nameethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H17BrFNO3/c1-3-5-17(9-13(18)20-4-2)14(19)10-6-11(15)8-12(16)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyCSZJXANIXNMSIS-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate (CID 61006888) is ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate?
The InChIKey is CSZJXANIXNMSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-3-5-17(9-13(18)20-4-2)14(19)10-6-11(15)8-12(16)7-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate?
ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate has a molecular weight of 346.20 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-5-fluorobenzoyl)-propylamino]acetate is sourced from PubChem (CID 61006888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).