methyl 3,5-difluoro-4-(3-methylbutyl)benzoate

C13H16F2O2 — CID 59832902

IUPACmethyl 3,5-difluoro-4-(3-methylbutyl)benzoate
SMILESCOC(=O)c1cc(F)c(CCC(C)C)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-8(2)4-5-10-11(14)6-9(7-12(10)15)13(16)17-3/h6-8H,4-5H2,1-3H3
InChIKeyFSHFEDUWQMQZAE-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.34
Rot. Bonds4

About methyl 3,5-difluoro-4-(3-methylbutyl)benzoate

methyl 3,5-difluoro-4-(3-methylbutyl)benzoate (PubChem CID 59832902) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-(3-methylbutyl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-(3-methylbutyl)benzoate
PubChem CID59832902
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Namemethyl 3,5-difluoro-4-(3-methylbutyl)benzoate
SMILESCOC(=O)c1cc(F)c(CCC(C)C)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-8(2)4-5-10-11(14)6-9(7-12(10)15)13(16)17-3/h6-8H,4-5H2,1-3H3
InChIKeyFSHFEDUWQMQZAE-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-(3-methylbutyl)benzoate?
The IUPAC name of methyl 3,5-difluoro-4-(3-methylbutyl)benzoate (CID 59832902) is methyl 3,5-difluoro-4-(3-methylbutyl)benzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-(3-methylbutyl)benzoate?
The canonical SMILES for methyl 3,5-difluoro-4-(3-methylbutyl)benzoate is COC(=O)c1cc(F)c(CCC(C)C)c(F)c1.
What is the InChIKey of methyl 3,5-difluoro-4-(3-methylbutyl)benzoate?
The InChIKey is FSHFEDUWQMQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-8(2)4-5-10-11(14)6-9(7-12(10)15)13(16)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3,5-difluoro-4-(3-methylbutyl)benzoate?
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate has a molecular weight of 242.26 g/mol, XLogP of 3.34, 4 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-(3-methylbutyl)benzoate is sourced from PubChem (CID 59832902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).