ethyl 2-chloro-5-cyano-4-fluorobenzoate

C10H7ClFNO2 — CID 134650896

IUPACethyl 2-chloro-5-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3
InChIKeyPFGWIZHGDAEHCH-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.53
Rot. Bonds2

About ethyl 2-chloro-5-cyano-4-fluorobenzoate

ethyl 2-chloro-5-cyano-4-fluorobenzoate (PubChem CID 134650896) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is ethyl 2-chloro-5-cyano-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-cyano-4-fluorobenzoate
PubChem CID134650896
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Nameethyl 2-chloro-5-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3
InChIKeyPFGWIZHGDAEHCH-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-cyano-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-cyano-4-fluorobenzoate (CID 134650896) is ethyl 2-chloro-5-cyano-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-cyano-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-cyano-4-fluorobenzoate is CCOC(=O)c1cc(C#N)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-cyano-4-fluorobenzoate?
The InChIKey is PFGWIZHGDAEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-cyano-4-fluorobenzoate?
ethyl 2-chloro-5-cyano-4-fluorobenzoate has a molecular weight of 227.62 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-cyano-4-fluorobenzoate is sourced from PubChem (CID 134650896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).