ethyl 2,4-difluorobenzoate

C9H8F2O2 — CID 2737170

IUPACethyl 2,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKeyOPQFYGPAOVCNEQ-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.14
Rot. Bonds2

About ethyl 2,4-difluorobenzoate

ethyl 2,4-difluorobenzoate (PubChem CID 2737170) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is ethyl 2,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2,4-difluorobenzoate
PubChem CID2737170
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameethyl 2,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKeyOPQFYGPAOVCNEQ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-difluorobenzoate?
The IUPAC name of ethyl 2,4-difluorobenzoate (CID 2737170) is ethyl 2,4-difluorobenzoate.
What is the SMILES notation for ethyl 2,4-difluorobenzoate?
The canonical SMILES for ethyl 2,4-difluorobenzoate is CCOC(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 2,4-difluorobenzoate?
The InChIKey is OPQFYGPAOVCNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,4-difluorobenzoate?
ethyl 2,4-difluorobenzoate has a molecular weight of 186.16 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-difluorobenzoate is sourced from PubChem (CID 2737170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).