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

C11H11ClF2O3 — CID 171019397

IUPACmethyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
SMILESCOC(=O)c1cc(CCl)c(OC(F)F)cc1C
InChIInChI=1S/C11H11ClF2O3/c1-6-3-9(17-11(13)14)7(5-12)4-8(6)10(15)16-2/h3-4,11H,5H2,1-2H3
InChIKeyLENYXIKEWMODAO-UHFFFAOYSA-N
MW264.65 g/mol
LogP3.12
Rot. Bonds4

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

methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate (PubChem CID 171019397) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
PubChem CID171019397
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Namemethyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
SMILESCOC(=O)c1cc(CCl)c(OC(F)F)cc1C
InChIInChI=1S/C11H11ClF2O3/c1-6-3-9(17-11(13)14)7(5-12)4-8(6)10(15)16-2/h3-4,11H,5H2,1-2H3
InChIKeyLENYXIKEWMODAO-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'}

Analyze methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate?
The IUPAC name of methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate (CID 171019397) is methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate?
The canonical SMILES for methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate is COC(=O)c1cc(CCl)c(OC(F)F)cc1C.
What is the InChIKey of methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate?
The InChIKey is LENYXIKEWMODAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-6-3-9(17-11(13)14)7(5-12)4-8(6)10(15)16-2/h3-4,11H,5H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate?
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-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 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate is sourced from PubChem (CID 171019397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).