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

C10H10ClFO2 — CID 171020390

IUPACmethyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1CCl
InChIInChI=1S/C10H10ClFO2/c1-6-3-8(10(13)14-2)7(5-11)4-9(6)12/h3-4H,5H2,1-2H3
InChIKeyDDSPFVGLKKMNQV-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.66
Rot. Bonds2

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

methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate (PubChem CID 171020390) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
PubChem CID171020390
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Namemethyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1CCl
InChIInChI=1S/C10H10ClFO2/c1-6-3-8(10(13)14-2)7(5-11)4-9(6)12/h3-4H,5H2,1-2H3
InChIKeyDDSPFVGLKKMNQV-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate (CID 171020390) is methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(F)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate?
The InChIKey is DDSPFVGLKKMNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-6-3-8(10(13)14-2)7(5-11)4-9(6)12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate?
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate has a molecular weight of 216.64 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 171020390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).