methyl 3,5-difluoro-4-methylbenzoate

C9H8F2O2 — CID 91655032

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

About methyl 3,5-difluoro-4-methylbenzoate

methyl 3,5-difluoro-4-methylbenzoate (PubChem CID 91655032) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-methylbenzoate
PubChem CID91655032
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 3,5-difluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(F)c1
InChIInChI=1S/C9H8F2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKeyKUUVAYQWIPWVJK-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

methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
CID 153289995
CID 153289995
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
CID 168519228
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate
CID 75437429
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-methylbenzoate?
The IUPAC name of methyl 3,5-difluoro-4-methylbenzoate (CID 91655032) is methyl 3,5-difluoro-4-methylbenzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-methylbenzoate?
The canonical SMILES for methyl 3,5-difluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(F)c1.
What is the InChIKey of methyl 3,5-difluoro-4-methylbenzoate?
The InChIKey is KUUVAYQWIPWVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 3,5-difluoro-4-methylbenzoate?
methyl 3,5-difluoro-4-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-4-methylbenzoate is sourced from PubChem (CID 91655032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).