ethyl 2-(difluoromethoxy)-3-fluorobenzoate

C10H9F3O3 — CID 170997086

IUPACethyl 2-(difluoromethoxy)-3-fluorobenzoate
SMILESCCOC(=O)c1cccc(F)c1OC(F)F
InChIInChI=1S/C10H9F3O3/c1-2-15-9(14)6-4-3-5-7(11)8(6)16-10(12)13/h3-5,10H,2H2,1H3
InChIKeyUVMCUQSKSPHZRR-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-(difluoromethoxy)-3-fluorobenzoate

ethyl 2-(difluoromethoxy)-3-fluorobenzoate (PubChem CID 170997086) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is ethyl 2-(difluoromethoxy)-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(difluoromethoxy)-3-fluorobenzoate
PubChem CID170997086
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Nameethyl 2-(difluoromethoxy)-3-fluorobenzoate
SMILESCCOC(=O)c1cccc(F)c1OC(F)F
InChIInChI=1S/C10H9F3O3/c1-2-15-9(14)6-4-3-5-7(11)8(6)16-10(12)13/h3-5,10H,2H2,1H3
InChIKeyUVMCUQSKSPHZRR-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethoxy)-3-fluorobenzoate?
The IUPAC name of ethyl 2-(difluoromethoxy)-3-fluorobenzoate (CID 170997086) is ethyl 2-(difluoromethoxy)-3-fluorobenzoate.
What is the SMILES notation for ethyl 2-(difluoromethoxy)-3-fluorobenzoate?
The canonical SMILES for ethyl 2-(difluoromethoxy)-3-fluorobenzoate is CCOC(=O)c1cccc(F)c1OC(F)F.
What is the InChIKey of ethyl 2-(difluoromethoxy)-3-fluorobenzoate?
The InChIKey is UVMCUQSKSPHZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-2-15-9(14)6-4-3-5-7(11)8(6)16-10(12)13/h3-5,10H,2H2,1H3.
What are the key properties of ethyl 2-(difluoromethoxy)-3-fluorobenzoate?
ethyl 2-(difluoromethoxy)-3-fluorobenzoate has a molecular weight of 234.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethoxy)-3-fluorobenzoate is sourced from PubChem (CID 170997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).