methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate

C12H10ClF2NO3 — CID 134634307

IUPACmethyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(F)F)c(C#N)c1CCl
InChIInChI=1S/C12H10ClF2NO3/c1-18-11(17)4-7-2-3-10(19-12(14)15)9(6-16)8(7)5-13/h2-3,12H,4-5H2,1H3
InChIKeyAIFRQXOXTSCFAN-UHFFFAOYSA-N
MW289.67 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate

methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate (PubChem CID 134634307) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
PubChem CID134634307
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Namemethyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(F)F)c(C#N)c1CCl
InChIInChI=1S/C12H10ClF2NO3/c1-18-11(17)4-7-2-3-10(19-12(14)15)9(6-16)8(7)5-13/h2-3,12H,4-5H2,1H3
InChIKeyAIFRQXOXTSCFAN-UHFFFAOYSA-N
XLogP2.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
methyl 2-[3-[2-cyano-3-(difluoromethoxy)phenoxy]-2-pyridinyl]acetate
CID 178170316
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate (CID 134634307) is methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate is COC(=O)Cc1ccc(OC(F)F)c(C#N)c1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate?
The InChIKey is AIFRQXOXTSCFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-18-11(17)4-7-2-3-10(19-12(14)15)9(6-16)8(7)5-13/h2-3,12H,4-5H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate?
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate has a molecular weight of 289.67 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134634307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).