ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate

C10H8BrClF2O3 — CID 171006694

IUPACethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(Cl)c(Br)c(OC(F)F)c1
InChIInChI=1S/C10H8BrClF2O3/c1-2-16-9(15)5-3-6(12)8(11)7(4-5)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyTYCZIGGYAPBXJY-UHFFFAOYSA-N
MW329.52 g/mol
LogP3.88
Rot. Bonds4

About ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate

ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate (PubChem CID 171006694) has the molecular formula C10H8BrClF2O3 and a molecular weight of 329.52 g/mol. Its IUPAC name is ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
PubChem CID171006694
Molecular FormulaC10H8BrClF2O3
Molecular Weight329.52 g/mol
Exact Mass327.93
IUPAC Nameethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(Cl)c(Br)c(OC(F)F)c1
InChIInChI=1S/C10H8BrClF2O3/c1-2-16-9(15)5-3-6(12)8(11)7(4-5)17-10(13)14/h3-4,10H,2H2,1H3
InChIKeyTYCZIGGYAPBXJY-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171005080
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate (CID 171006694) is ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(Cl)c(Br)c(OC(F)F)c1.
What is the InChIKey of ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate?
The InChIKey is TYCZIGGYAPBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O3/c1-2-16-9(15)5-3-6(12)8(11)7(4-5)17-10(13)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate?
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate has a molecular weight of 329.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 171006694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).