ethyl 5-chloro-2-cyano-3-fluorobenzoate

C10H7ClFNO2 — CID 134650913

IUPACethyl 5-chloro-2-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(F)c1C#N
InChIInChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(11)4-9(12)8(7)5-13/h3-4H,2H2,1H3
InChIKeyGUADRCZVXCRTCJ-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.53
Rot. Bonds2

About ethyl 5-chloro-2-cyano-3-fluorobenzoate

ethyl 5-chloro-2-cyano-3-fluorobenzoate (PubChem CID 134650913) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is ethyl 5-chloro-2-cyano-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-cyano-3-fluorobenzoate
PubChem CID134650913
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Nameethyl 5-chloro-2-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(F)c1C#N
InChIInChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(11)4-9(12)8(7)5-13/h3-4H,2H2,1H3
InChIKeyGUADRCZVXCRTCJ-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 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-cyano-3-fluorobenzoate?
The IUPAC name of ethyl 5-chloro-2-cyano-3-fluorobenzoate (CID 134650913) is ethyl 5-chloro-2-cyano-3-fluorobenzoate.
What is the SMILES notation for ethyl 5-chloro-2-cyano-3-fluorobenzoate?
The canonical SMILES for ethyl 5-chloro-2-cyano-3-fluorobenzoate is CCOC(=O)c1cc(Cl)cc(F)c1C#N.
What is the InChIKey of ethyl 5-chloro-2-cyano-3-fluorobenzoate?
The InChIKey is GUADRCZVXCRTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-2-15-10(14)7-3-6(11)4-9(12)8(7)5-13/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-cyano-3-fluorobenzoate?
ethyl 5-chloro-2-cyano-3-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 5-chloro-2-cyano-3-fluorobenzoate is sourced from PubChem (CID 134650913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).