ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate

C10H8ClF3O3 — CID 171005077

IUPACethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)cc1OC(F)F
InChIInChI=1S/C10H8ClF3O3/c1-2-16-9(15)5-3-7(12)6(11)4-8(5)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyBUFBNNGZTUIZAG-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.26
Rot. Bonds4

About ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate

ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate (PubChem CID 171005077) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
PubChem CID171005077
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Nameethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)cc1OC(F)F
InChIInChI=1S/C10H8ClF3O3/c1-2-16-9(15)5-3-7(12)6(11)4-8(5)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyBUFBNNGZTUIZAG-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171005080
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2-(difluoromethoxy)-4-hydrazinylbenzoate
CID 134642092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate?
The IUPAC name of ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate (CID 171005077) is ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate.
What is the SMILES notation for ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate?
The canonical SMILES for ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate is CCOC(=O)c1cc(F)c(Cl)cc1OC(F)F.
What is the InChIKey of ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate?
The InChIKey is BUFBNNGZTUIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c1-2-16-9(15)5-3-7(12)6(11)4-8(5)17-10(13)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate?
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate has a molecular weight of 268.62 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate is sourced from PubChem (CID 171005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).