methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate

C12H10ClF2NO2 — CID 134635667

IUPACmethyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(CCl)ccc(C#N)c1C(F)F
InChIInChI=1S/C12H10ClF2NO2/c1-18-10(17)4-9-7(5-13)2-3-8(6-16)11(9)12(14)15/h2-3,12H,4-5H2,1H3
InChIKeyGNTVTIOONDGEQT-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate

methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate (PubChem CID 134635667) has the molecular formula C12H10ClF2NO2 and a molecular weight of 273.67 g/mol. Its IUPAC name is methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
PubChem CID134635667
Molecular FormulaC12H10ClF2NO2
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Namemethyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(CCl)ccc(C#N)c1C(F)F
InChIInChI=1S/C12H10ClF2NO2/c1-18-10(17)4-9-7(5-13)2-3-8(6-16)11(9)12(14)15/h2-3,12H,4-5H2,1H3
InChIKeyGNTVTIOONDGEQT-UHFFFAOYSA-N
XLogP2.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.95
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

methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-[2-(bromomethyl)-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652805
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-(2-bromo-6-cyano-3-fluorophenyl)acetate
CID 131256039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate (CID 134635667) is methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate is COC(=O)Cc1c(CCl)ccc(C#N)c1C(F)F.
What is the InChIKey of methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The InChIKey is GNTVTIOONDGEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO2/c1-18-10(17)4-9-7(5-13)2-3-8(6-16)11(9)12(14)15/h2-3,12H,4-5H2,1H3.
What are the key properties of methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate has a molecular weight of 273.67 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134635667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).