methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate

C10H7ClFNO2 — CID 171029896

IUPACmethyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1ccc(F)c(C#N)c1Cl
InChIInChI=1S/C10H7ClFNO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3
InChIKeyIEZYPIOLAGBDEC-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.07
Rot. Bonds2

About methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate

methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate (PubChem CID 171029896) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
PubChem CID171029896
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Namemethyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
SMILESCOC(=O)Cc1ccc(F)c(C#N)c1Cl
InChIInChI=1S/C10H7ClFNO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3
InChIKeyIEZYPIOLAGBDEC-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
2,3-dichloro-6-fluorobenzonitrile
CID 3767163
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate (CID 171029896) is methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate is COC(=O)Cc1ccc(F)c(C#N)c1Cl.
What is the InChIKey of methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate?
The InChIKey is IEZYPIOLAGBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate?
methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate has a molecular weight of 227.62 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate is sourced from PubChem (CID 171029896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).