ethyl 4-chloro-3-fluorobenzoate

C9H8ClFO2 — CID 25067389

IUPACethyl 4-chloro-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyDCYPLEKPDBBLSM-UHFFFAOYSA-N
MW202.61 g/mol
LogP2.66
Rot. Bonds2

About ethyl 4-chloro-3-fluorobenzoate

ethyl 4-chloro-3-fluorobenzoate (PubChem CID 25067389) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is ethyl 4-chloro-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-fluorobenzoate
PubChem CID25067389
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Nameethyl 4-chloro-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyDCYPLEKPDBBLSM-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-fluorobenzoate?
The IUPAC name of ethyl 4-chloro-3-fluorobenzoate (CID 25067389) is ethyl 4-chloro-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-chloro-3-fluorobenzoate?
The canonical SMILES for ethyl 4-chloro-3-fluorobenzoate is CCOC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 4-chloro-3-fluorobenzoate?
The InChIKey is DCYPLEKPDBBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-chloro-3-fluorobenzoate?
ethyl 4-chloro-3-fluorobenzoate has a molecular weight of 202.61 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-fluorobenzoate is sourced from PubChem (CID 25067389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).