methyl 3,5-difluoro-2-methylbenzoate

C9H8F2O2 — CID 74890536

IUPACmethyl 3,5-difluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1C
InChIInChI=1S/C9H8F2O2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3
InChIKeyROPQHLXUPDZTOW-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.06
Rot. Bonds1

About methyl 3,5-difluoro-2-methylbenzoate

methyl 3,5-difluoro-2-methylbenzoate (PubChem CID 74890536) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 3,5-difluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-2-methylbenzoate
PubChem CID74890536
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 3,5-difluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1C
InChIInChI=1S/C9H8F2O2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3
InChIKeyROPQHLXUPDZTOW-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3,5-difluoro-N,2-dimethylbenzamide
CID 67627187
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-2-methylbenzoate?
The IUPAC name of methyl 3,5-difluoro-2-methylbenzoate (CID 74890536) is methyl 3,5-difluoro-2-methylbenzoate.
What is the SMILES notation for methyl 3,5-difluoro-2-methylbenzoate?
The canonical SMILES for methyl 3,5-difluoro-2-methylbenzoate is COC(=O)c1cc(F)cc(F)c1C.
What is the InChIKey of methyl 3,5-difluoro-2-methylbenzoate?
The InChIKey is ROPQHLXUPDZTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3.
What are the key properties of methyl 3,5-difluoro-2-methylbenzoate?
methyl 3,5-difluoro-2-methylbenzoate has a molecular weight of 186.16 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluoro-2-methylbenzoate is sourced from PubChem (CID 74890536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).