ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate

C10H8F4O3 — CID 134644517

IUPACethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(OC(F)F)c1F
InChIInChI=1S/C10H8F4O3/c1-2-16-9(15)5-3-4-6(11)8(7(5)12)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyNYDCMSZBJGBPDI-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate

ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate (PubChem CID 134644517) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
PubChem CID134644517
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Nameethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(OC(F)F)c1F
InChIInChI=1S/C10H8F4O3/c1-2-16-9(15)5-3-4-6(11)8(7(5)12)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyNYDCMSZBJGBPDI-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
ethyl 2,3-difluoro-4-propan-2-yloxybenzoate
CID 163198291
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate?
The IUPAC name of ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate (CID 134644517) is ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate.
What is the SMILES notation for ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate?
The canonical SMILES for ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate is CCOC(=O)c1ccc(F)c(OC(F)F)c1F.
What is the InChIKey of ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate?
The InChIKey is NYDCMSZBJGBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-2-16-9(15)5-3-4-6(11)8(7(5)12)17-10(13)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate?
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate has a molecular weight of 252.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate is sourced from PubChem (CID 134644517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).