ethyl 2,6-difluorobenzoate

C9H8F2O2 — CID 519631

IUPACethyl 2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C9H8F2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
InChIKeyFBQKPNPHWYPJFU-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.14
Rot. Bonds2

About ethyl 2,6-difluorobenzoate

ethyl 2,6-difluorobenzoate (PubChem CID 519631) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is ethyl 2,6-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2,6-difluorobenzoate
PubChem CID519631
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameethyl 2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C9H8F2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
InChIKeyFBQKPNPHWYPJFU-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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Related Compounds

ethyl 2-chlorosulfonyl-6-fluorobenzoate
CID 112556122
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2,3-difluorobenzoate
CID 2761174
2-methylpropyl 2,6-difluorobenzoate
CID 587969
ethyl 2,6-dimethylbenzoate
CID 520807
propyl 2-fluoro-6-methylbenzoate
CID 135122544
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-difluorobenzoate?
The IUPAC name of ethyl 2,6-difluorobenzoate (CID 519631) is ethyl 2,6-difluorobenzoate.
What is the SMILES notation for ethyl 2,6-difluorobenzoate?
The canonical SMILES for ethyl 2,6-difluorobenzoate is CCOC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl 2,6-difluorobenzoate?
The InChIKey is FBQKPNPHWYPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,6-difluorobenzoate?
ethyl 2,6-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 2,6-difluorobenzoate is sourced from PubChem (CID 519631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).