methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate

C11H9ClFNO2 — CID 131413123

IUPACmethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)cc(C#N)c1F
InChIInChI=1S/C11H9ClFNO2/c1-16-10(15)4-8-2-7(5-12)3-9(6-14)11(8)13/h2-3H,4-5H2,1H3
InChIKeySDULHNZWQPLUNU-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate

methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate (PubChem CID 131413123) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
PubChem CID131413123
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Namemethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)cc(C#N)c1F
InChIInChI=1S/C11H9ClFNO2/c1-16-10(15)4-8-2-7(5-12)3-9(6-14)11(8)13/h2-3H,4-5H2,1H3
InChIKeySDULHNZWQPLUNU-UHFFFAOYSA-N
XLogP2.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
CID 134613663
methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate (CID 131413123) is methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate is COC(=O)Cc1cc(CCl)cc(C#N)c1F.
What is the InChIKey of methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The InChIKey is SDULHNZWQPLUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-16-10(15)4-8-2-7(5-12)3-9(6-14)11(8)13/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate has a molecular weight of 241.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate is sourced from PubChem (CID 131413123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).