methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate

C11H11ClF2O3 — CID 171020042

IUPACmethyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(OC(F)F)cc1CCl
InChIInChI=1S/C11H11ClF2O3/c1-6-3-8(10(15)16-2)7(5-12)4-9(6)17-11(13)14/h3-4,11H,5H2,1-2H3
InChIKeyRQVIXTCMWMZCIL-UHFFFAOYSA-N
MW264.65 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate

methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate (PubChem CID 171020042) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
PubChem CID171020042
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Namemethyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(OC(F)F)cc1CCl
InChIInChI=1S/C11H11ClF2O3/c1-6-3-8(10(15)16-2)7(5-12)4-9(6)17-11(13)14/h3-4,11H,5H2,1-2H3
InChIKeyRQVIXTCMWMZCIL-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 53.12
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 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate (CID 171020042) is methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate is COC(=O)c1cc(C)c(OC(F)F)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate?
The InChIKey is RQVIXTCMWMZCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-6-3-8(10(15)16-2)7(5-12)4-9(6)17-11(13)14/h3-4,11H,5H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate?
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate has a molecular weight of 264.65 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate is sourced from PubChem (CID 171020042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).