methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

C12H13ClF2O3 — CID 171020112

IUPACmethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)c(CCl)cc1C
InChIInChI=1S/C12H13ClF2O3/c1-7-3-9(6-13)10(18-12(14)15)4-8(7)5-11(16)17-2/h3-4,12H,5-6H2,1-2H3
InChIKeyBARHQFURVRXJKZ-UHFFFAOYSA-N
MW278.68 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (PubChem CID 171020112) has the molecular formula C12H13ClF2O3 and a molecular weight of 278.68 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
PubChem CID171020112
Molecular FormulaC12H13ClF2O3
Molecular Weight278.68 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)c(CCl)cc1C
InChIInChI=1S/C12H13ClF2O3/c1-7-3-9(6-13)10(18-12(14)15)4-8(7)5-11(16)17-2/h3-4,12H,5-6H2,1-2H3
InChIKeyBARHQFURVRXJKZ-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.68
LogP ≤ 53.05
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-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019974
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (CID 171020112) is methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is COC(=O)Cc1cc(OC(F)F)c(CCl)cc1C.
What is the InChIKey of methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The InChIKey is BARHQFURVRXJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3/c1-7-3-9(6-13)10(18-12(14)15)4-8(7)5-11(16)17-2/h3-4,12H,5-6H2,1-2H3.
What are the key properties of methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate has a molecular weight of 278.68 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is sourced from PubChem (CID 171020112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).